property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1003004499727890058160320
|
10030044997278900581603202636787663787981782828885247821735024602132409801614538448558958878023144783269593859581500537787666880038345993323650580919433359
| 2025-04-16T16:08:11
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,175.34818
|
[
[
0.16598737,
0.27114184,
-0.05687792
],
[
0.20241758,
-0.10721107,
0.38252844
],
[
0.53113684,
0.32439182,
0.47371938
],
[
0.40958401,
0.07032842,
-0.04503511
],
[
-0.14198627,
-0.05734397,
0.51372947
],
[
0.09519195,
0.15833438,
-0.2770057
],
[
0.0935738,
-0.21037721,
-0.37959759
],
[
0.27303087,
-0.56276994,
0.05125882
],
[
-0.23995042,
-0.21355057,
-0.57836783
],
[
-0.04762266,
0.43247877,
-0.00298291
],
[
0.10619432,
0.24651102,
-0.09104144
],
[
-0.23814641,
-0.00507803,
0.32639569
],
[
-0.26140768,
-0.17166339,
0.25486483
],
[
0.02719533,
0.19570918,
-0.14523227
],
[
-0.10459045,
0.02434082,
0.06307057
],
[
-0.28875616,
-0.23846255,
-0.8397109
],
[
0.0863942,
-0.00717656,
0.25331181
],
[
0.06753074,
0.15244695,
0.14540957
],
[
0.0185762,
-0.53612796,
0.13548817
],
[
0.27453423,
-0.25656075,
-0.12197672
],
[
-0.21857201,
-0.17033226,
0.39330513
],
[
0.13292054,
0.16175083,
-0.00447373
],
[
-0.05354173,
-0.21264619,
-0.182175
],
[
0.2427868,
0.13785708,
0.4748172
],
[
-0.08655494,
-0.37642913,
-0.43102036
],
[
0.16411162,
0.45060815,
-0.42190903
],
[
-0.0364383,
0.01099781,
0.1464608
],
[
0.05074112,
0.093641,
0.02480739
],
[
0.40772788,
-0.29425191,
0.12794075
],
[
0.24273179,
0.19286003,
0.13597946
],
[
-0.44262309,
0.16113567,
0.05450183
],
[
0.19221842,
-0.24533638,
-0.06849327
],
[
0.1486032,
0.06517309,
0.21206825
],
[
-0.06347815,
0.2775613,
0.09876228
],
[
0.01490606,
0.21037431,
-0.21649683
],
[
0.33512203,
0.0747608,
-0.06019292
],
[
0.10940606,
-0.41133606,
0.23766532
],
[
-0.03283598,
-0.3205582,
0.25270547
],
[
-0.21428832,
0.25520768,
-0.22331897
],
[
-0.16129493,
0.50713768,
-0.26905887
],
[
-0.00189275,
-0.3376737,
-0.07388979
],
[
0.28434632,
-0.31802741,
0.02577988
],
[
0.0865976,
0.22572964,
-0.2247825
],
[
-0.22841049,
-0.11916956,
0.06634171
],
[
0.11057794,
0.29018883,
-0.07378001
],
[
0.12881626,
0.20117761,
0.09599114
],
[
-0.33745028,
0.10079633,
-0.12257535
],
[
-0.21165756,
-0.37553295,
0.08190265
],
[
-0.04374145,
0.4525864,
-0.16034375
],
[
-0.21706752,
-0.13486033,
-0.23709491
],
[
-0.6061503,
-0.30366925,
0.23432997
],
[
0.36471854,
0.18390756,
0.20732171
],
[
-0.17798762,
0.16795306,
0.04941965
],
[
-0.35136934,
-0.04827648,
-0.18051
],
[
0.0144776,
0.17430864,
0.22351534
],
[
0.07799752,
-0.36336308,
-0.25380988
],
[
-0.26388491,
-0.01913711,
-0.51259124
],
[
-0.05837776,
0.13607451,
0.08043248
],
[
-0.03095429,
-0.33498906,
-0.10455937
],
[
-0.32652553,
0.01872062,
-0.02011667
],
[
0.55506559,
-0.2834923,
0.15809619
],
[
0.1487869,
0.04520817,
-0.67490334
],
[
-0.12093321,
-0.16286869,
-0.24298341
],
[
0.33593061,
0.32326122,
-0.30458674
],
[
-0.06283056,
-0.10858035,
-0.00850888
],
[
-0.33070608,
-0.34687697,
0.15367312
],
[
0.45186125,
0.08066313,
0.29445676
],
[
-0.0491681,
-0.0365936,
0.14768352
],
[
-0.06419702,
0.04588232,
0.16460123
],
[
-0.31122482,
-0.15397136,
-0.23936627
],
[
-0.45299738,
0.17553518,
-0.23590352
],
[
-0.05993341,
-0.06437376,
-0.28757779
],
[
-0.11925838,
-0.06395022,
0.01251372
],
[
0.31039861,
-0.04593732,
0.04963365
],
[
-0.14760098,
-0.30918118,
0.02975978
],
[
-0.22905331,
-0.32670901,
0.02887988
],
[
-0.14149805,
0.10223064,
-0.1296151
],
[
-0.00312012,
0.16691014,
-0.07258118
],
[
-0.13109313,
0.16508085,
-0.02682905
],
[
-0.02324667,
0.22132335,
-0.04550601
],
[
0.36551714,
-0.18835318,
-0.2492489
],
[
-0.07886251,
-0.1977743,
-0.17936955
],
[
0.01405906,
0.30290317,
-0.02976509
],
[
-0.30684891,
-0.22069525,
-0.16026635
],
[
-0.37874511,
-0.27007571,
-0.3090335
],
[
-0.08195292,
0.24439267,
0.2259234
],
[
0.27358301,
-0.24051775,
0.15454662
],
[
-0.04113478,
0.081371,
-0.06709547
],
[
-0.1639446,
0.14938173,
0.1462297
],
[
0.29236513,
-0.216111,
0.13587556
],
[
-0.30289337,
0.15488448,
0.24839664
],
[
-0.3820987,
0.09954405,
0.6290743
],
[
0.03668829,
-0.20614114,
-0.46482274
],
[
-0.16693144,
0.29244181,
-0.20604528
],
[
-0.18527499,
-0.54294649,
-0.0429325
],
[
-0.03119932,
0.08717551,
-0.12878763
],
[
-0.08694915,
-0.07337308,
0.37790662
],
[
0.04811616,
0.34698922,
-0.27392977
],
[
-0.00522912,
-0.03077473,
0.31295788
],
[
0.08697996,
0.33318257,
0.13606062
],
[
0.0174827,
0.19111176,
-0.02233104
],
[
-0.17810869,
-0.37504651,
-0.26488657
],
[
-0.32611721,
0.14613576,
-0.43643805
],
[
0.26626905,
-0.01928624,
-0.0269089
],
[
0.31498015,
-0.19952439,
0.3788041
],
[
-0.13150435,
-0.18765022,
0.15112334
],
[
0.01238268,
-0.13826813,
0.10251264
],
[
0.22869997,
0.14598513,
-0.079881
],
[
0.03544921,
0.38312265,
0.12670644
],
[
0.28104901,
-0.26216004,
-0.02217535
],
[
-0.00218834,
0.28343419,
-0.01520158
],
[
0.4118975,
0.12315529,
-0.36136247
],
[
-0.2987789,
-0.22718614,
-0.37826394
],
[
0.20314781,
-0.38508401,
0.01773751
],
[
0.24090564,
0.19651628,
0.11442855
],
[
0.01765071,
0.0445545,
-0.08953276
],
[
0.12524314,
-0.0264577,
0.59692266
],
[
0.02849739,
0.29427553,
0.46845403
],
[
0.25323525,
-0.31830125,
0.21227802
],
[
0.37731539,
0.39612919,
0.35299497
],
[
-0.22970551,
-0.00365968,
-0.10815866
],
[
-0.05993824,
-0.30422863,
-0.25881661
],
[
0.12033674,
-0.28012509,
0.1071407
],
[
0.10934945,
0.10776753,
0.15083335
],
[
-0.39881243,
0.09808797,
-0.08325924
],
[
-0.30743992,
0.26169287,
0.28052308
],
[
0.33699089,
-0.31330638,
0.22333816
],
[
0.04107431,
0.23776355,
-0.28729869
],
[
-0.07879364,
-0.11860377,
0.06793948
],
[
0.02569817,
0.34297368,
0.001768
],
[
-0.00688159,
0.23055967,
-0.02297408
],
[
-0.33196349,
0.63954153,
0.38951174
],
[
-0.15295793,
-0.06215232,
-0.00884407
],
[
0.53213083,
-0.00485838,
0.09326656
],
[
0.12453857,
-0.09253513,
0.12042883
],
[
0.07025911,
-0.08629526,
-0.4694879
],
[
-0.41845331,
-0.0327219,
0.24269871
],
[
0.07481187,
0.06641953,
0.30109936
],
[
0.29669572,
-0.01154778,
0.58353413
],
[
0.20690801,
0.06252841,
-0.07259632
],
[
0.14515007,
-0.08456992,
-0.69361374
],
[
-0.00467535,
-0.14089089,
-0.12989579
],
[
0.07700299,
-0.18543131,
-0.12838277
],
[
0.08024442,
-0.18037827,
0.11742793
],
[
0.42741826,
0.14640632,
-0.34502134
],
[
-0.25055274,
0.09225158,
-0.09437876
],
[
-0.12763394,
-0.08290989,
0.11652524
],
[
0.00842209,
0.3178555,
0.0920379
],
[
0.33153454,
-0.14605104,
0.34876766
],
[
-0.04512717,
-0.41509141,
0.20007515
],
[
0.04222127,
-0.23461192,
0.25881511
],
[
-0.1927085,
0.09761852,
-0.08141408
],
[
-0.24224237,
0.01228508,
0.05555352
],
[
0.11676813,
0.31470531,
0.13727151
],
[
-0.052532,
0.07566122,
-0.09823223
],
[
-0.08680725,
0.44795958,
-0.21956254
],
[
-0.35127398,
0.22038674,
-0.04940269
],
[
-0.1395871,
-0.06129587,
-0.03361266
]
] |
[
[
-1.2424700304763523e-7,
-3.061797072800829e-8,
1.794734701212908e-9
],
[
-3.061797072800829e-8,
-1.6968106477884774e-7,
6.672321649846987e-8
],
[
1.794734701212908e-9,
6.672321649846987e-8,
-2.62484360894873e-7
]
] | false
| null | null | null | null | null | 0.919434
| 0.385329
| null |
CO_9104946243514189384794248
|
9104946243514189384794248520288540436160191051761730052782235795127427610603801968544297442907041450992209015881635149615626226928552307987038248834214719
|
5986869424569415316918739535234604825926930608690379897220723354186828324585050786854558702352620081997575881938507453521363357584805315708700929672465974
|
[
[
23.43615201,
0,
0
],
[
0,
24.319746799999994,
0
],
[
0,
0,
23.969603580000005
]
] |
[
[
15.99460159,
17.25013658,
10.60769397
],
[
10.96870582,
13.84582491,
7.95142622
],
[
7.11496557,
15.45310108,
14.22620691
],
[
16.84718405,
13.68199736,
8.16349043
],
[
11.41428016,
16.71524153,
16.27402279
],
[
8.77931252,
11.20287988,
17.06882806
],
[
11.3822724,
11.42790645,
7.37565372
],
[
11.59958531,
8.36056733,
8.34960055
],
[
9.20038847,
17.68127406,
8.36048281
],
[
16.38037136,
9.60398354,
9.45132289
],
[
10.17479687,
18.31604393,
14.73586236
],
[
9.64734283,
15.35607446,
17.5521331
],
[
9.22594772,
7.90937167,
7.73699444
],
[
7.70985215,
9.15362272,
9.61277697
],
[
9.50446769,
19.3197468,
12.64681983
],
[
12.93531731,
7.85054217,
13.68678489
],
[
17.65986867,
9.61394479,
13.39556551
],
[
12.81048582,
17.67695833,
14.51819284
],
[
10.05827247,
18.06479936,
10.53082608
],
[
5.82361206,
10.98073024,
9.3335128
],
[
10.3855527,
15.49649619,
11.59913717
],
[
16.75926248,
7.50489662,
12.92356716
],
[
12.24595242,
12.32873401,
15.0638354
],
[
12.22810517,
8.88511487,
17.31325973
],
[
7.65676027,
13.11157756,
13.70882185
],
[
12.02365817,
14.92624148,
18.01956443
],
[
12.87499131,
15.34792548,
8.3082188
],
[
6.81488741,
9.07649021,
13.93125019
],
[
12.89073689,
9.51956492,
12.02340421
],
[
10.87324376,
10.51779118,
16.0483893
],
[
9.76159993,
10.04075755,
8.39497697
],
[
14.14533573,
15.59699056,
10.44962484
],
[
18.43615201,
11.861979,
13.5765325
],
[
12.93877238,
11.20125659,
17.26443729
],
[
10.3930223,
15.80872727,
9.23378513
],
[
14.85112601,
16.44495325,
14.52115093
],
[
14.83751876,
9.78487535,
16.71285418
],
[
7.09937214,
15.48928934,
16.64729882
],
[
11.82196325,
13.59143412,
13.1582839
],
[
9.04099942,
9.3627241,
14.90472865
],
[
12.96528979,
15.67229869,
12.62163537
],
[
14.66823892,
11.77820208,
15.34540812
],
[
15.03022021,
9.26669117,
14.03334338
],
[
12.67174555,
5.82147886,
15.05388576
],
[
16.85053157,
12.86680883,
15.10495637
],
[
13.96706174,
17.70315558,
9.24682051
],
[
8.61980555,
15.02853843,
7.74398633
],
[
12.96860827,
12.88801126,
18.96960358
],
[
11.68322367,
17.70781881,
8.37275507
],
[
5.62259349,
14.18271232,
12.76311125
],
[
12.8458411,
12.38575124,
9.1694966
],
[
14.94468731,
6.4803627,
14.15571156
],
[
17.09909462,
13.56018634,
12.42991445
],
[
13.83931011,
16.89511713,
6.89248455
],
[
8.38277056,
13.66784256,
15.98846842
],
[
10.79076032,
12.85383083,
17.36923671
],
[
11.50528957,
17.98704106,
12.55329898
],
[
9.70353293,
12.78025051,
11.94882565
],
[
11.0867859,
8.06271984,
15.14140979
],
[
13.70758266,
11.45852395,
13.11163962
],
[
12.7499641,
6.36218521,
8.55248543
],
[
8.30080718,
10.83026143,
13.09739575
],
[
14.63192997,
14.56418098,
18.45665823
],
[
9.52217593,
10.65980851,
6.02222576
],
[
13.83548021,
16.3075012,
16.86665207
],
[
11.24717911,
6.24521706,
13.09296873
],
[
15.41237378,
15.59865676,
12.41459145
],
[
15.65177635,
9.39872545,
7.21120141
],
[
7.23782368,
12.58399631,
11.37557616
],
[
14.35099782,
5.87225976,
10.23284539
],
[
16.07762549,
11.56356388,
13.15444294
],
[
10.39240335,
6.19784022,
9.18668106
],
[
17.971978,
11.14494682,
11.2957615
],
[
11.89277374,
14.15190652,
10.44662523
],
[
5.73295292,
11.73005756,
13.28783578
],
[
8.25509155,
11.51598698,
9.68225323
],
[
10.53099044,
13.29063563,
5.7656975
],
[
12.35139378,
19.08306786,
10.53145606
],
[
7.73382149,
18.39626831,
11.24901943
],
[
6.77040899,
13.05762035,
8.68033713
],
[
14.60037381,
13.76589058,
13.9296725
],
[
14.60035168,
13.75252527,
9.10052508
],
[
6.37291579,
16.56104227,
12.15489132
],
[
15.79383371,
9.65020608,
11.71311042
],
[
9.06909256,
16.30134586,
15.43518958
],
[
16.4849863,
7.97522977,
15.37268428
],
[
10.84105654,
10.86455262,
18.57179296
],
[
9.72336532,
10.40501347,
11.21200843
],
[
6.6788401,
12.47905607,
17.21014952
],
[
8.87517845,
7.11257199,
13.82202032
],
[
8.93006633,
16.96999019,
12.76008693
],
[
14.12226889,
8.47356137,
9.60473477
],
[
18.15065069,
8.77491884,
11.22313328
],
[
12.16455301,
16.68599949,
10.53107553
],
[
9.81196704,
8.92820608,
17.48050475
],
[
13.84844189,
10.54446953,
5.93541817
],
[
16.47369891,
14.78450451,
10.30261743
],
[
10.71394876,
16.03047956,
6.85184499
],
[
14.51006979,
7.61600639,
11.93770081
],
[
11.1424224,
10.70473484,
13.44605452
],
[
11.82345737,
5,
10.75164173
],
[
10.57937829,
8.5714962,
12.67097491
],
[
6.24980768,
14.68462277,
10.42530369
],
[
12.50144808,
14.82598351,
5.88060199
],
[
9.53428975,
6.32703773,
11.49004729
],
[
12.01913429,
11.90913813,
11.43548846
],
[
8.64816288,
13.32512204,
18.37310932
],
[
10.80593121,
14.34300982,
15.62742828
],
[
13.98272709,
17.69689225,
11.96068651
],
[
17.65791776,
15.96864231,
11.96850225
],
[
18.37054936,
13.31437649,
10.25729762
],
[
13.37999296,
10.21192104,
8.16891252
],
[
12.97210898,
9.93586645,
15.07974309
],
[
15.27783097,
11.78327477,
7.92844635
],
[
9.44562751,
14.48105753,
13.74500488
],
[
14.90283096,
14.47945605,
6.78670859
],
[
10.49269496,
12.12258155,
9.53547914
],
[
12.92807281,
15.1150829,
14.97800676
],
[
8.93905704,
12.5426561,
7.50648684
],
[
8.08865786,
16.31653243,
10.08936291
],
[
7.50625888,
10.53846579,
7.5580114
],
[
8.01274602,
14.80749048,
11.98798737
],
[
6.51679751,
10.27581077,
11.50995172
],
[
11.27862877,
6.64124825,
17.00706047
],
[
14.31174833,
13.36439489,
11.57720623
],
[
9.75159712,
12.13329041,
14.6845248
],
[
10.98721006,
16.13848848,
13.9114686
],
[
7.51268595,
17.86030514,
14.33400011
],
[
15.89668654,
5.42886108,
12.0304057
],
[
16.39221271,
7.29666365,
10.47744966
],
[
10.23496278,
5.49103857,
15.10451854
],
[
13.3714988,
13.50190716,
16.64843732
],
[
9.96917974,
8.30589608,
10.18539339
],
[
16.76582821,
10.46626233,
15.40504626
],
[
15.27003667,
12.32057984,
17.57759893
],
[
15.39380212,
7.05568628,
8.29884321
],
[
13.49694786,
5.4847607,
12.5152061
],
[
15.40058604,
14.55427719,
16.07248261
],
[
7.16900731,
11.28093064,
15.19674821
],
[
13.62493048,
8.06806803,
6.97365525
],
[
15.5576497,
16.04913388,
8.4785626
],
[
11.90521605,
11.58905851,
5
],
[
17.70689309,
11.44105889,
8.698844
],
[
13.81601332,
7.73751664,
15.96126638
],
[
14.17418165,
10.95474447,
10.52588197
],
[
8.18884055,
8.43708826,
11.92648091
],
[
16.96240554,
15.16901693,
14.2586605
],
[
11.80013984,
10.00912038,
9.95698058
],
[
8.8706359,
13.96423567,
9.79504853
],
[
16.15197058,
12.27322723,
10.32455351
],
[
5.80992043,
13.58762891,
15.19969052
],
[
7.43011503,
9.26042438,
16.6449189
],
[
11.63398346,
9.34024934,
6.16249932
],
[
12.15836453,
7.32417095,
10.91139458
],
[
8.01989301,
6.81232521,
9.72830767
],
[
13.23856457,
12.78692746,
6.86159115
],
[
5,
12.5391264,
10.99151806
],
[
8.87845337,
7.19345711,
16.22593601
]
] |
[
true,
true,
true
] |
Fe158
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 158
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__155"
] | null |
data/MD/2227/MD_1141420766302483703812227.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.528848393517593, "binding_energy_Finnis-Sinclair": -3.647924079298294, "binding_energy_GAP_Dragoni": 0.7165110737328177, "binding_energy_our_GAP": -3.9833724874500387, "energy_EAM_Mendelev": -557.5580461757797, "energy_Finnis-Sinclair": -576.3720045291304, "energy_GAP_Dragoni": -546691.0970865804, "energy_our_GAP": -1179.3347086423537, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.83, 2.392, 2.457, 2.826, 2.724, 2.563, 2.384, 2.354, 2.922, 2.617, 2.875, 2.782, 2.923, 2.568, 2.91, 2.376, 2.57, 2.786, 2.64, 2.779, 2.401, 2.634, 2.291, 2.673, 2.109, 2.771, 2.557, 2.946, 2.378, 2.32, 2.321, 2.155, 2.854, 2.404, 2.285, 2.667, 2.751, 3.001, 2.609, 2.521, 2.487, 2.379, 2.612, 2.813, 2.669, 2.65, 2.835, 2.914, 2.774, 2.748, 1.987, 2.647, 2.536, 2.896, 2.452, 2.473, 2.441, 2.653, 2.614, 2.43, 2.767, 2.487, 2.868, 2.916, 2.876, 2.447, 2.201, 2.871, 2.218, 2.687, 2.463, 2.709, 2.664, 2.527, 2.755, 2.153, 2.78, 2.936, 2.906, 2.767, 2.577, 2.113, 2.882, 2.497, 2.468, 2.869, 2.911, 2.466, 2.896, 2.768, 2.441, 2.615, 2.879, 2.202, 2.709, 2.806, 2.293, 2.794, 2.41, 2.493, 2.863, 2.553, 2.735, 2.811, 2.693, 2.354, 2.898, 2.284, 2.769, 2.892, 2.939, 2.412, 2.45, 2.637, 1.985, 2.816, 2.123, 2.326, 2.531, 2.632, 2.843, 2.17, 2.642, 2.876, 2.59, 2.459, 2.194, 3.001, 2.885, 2.645, 2.901, 2.247, 2.302, 2.694, 2.928, 2.803, 2.662, 2.558, 2.515, 2.736, 2.695, 2.868, 2.91, 2.649, 2.436, 2.582, 2.816, 2.244, 2.473, 2.447, 2.876, 2.911, 2.824, 2.661, 2.907, 2.486, 2.827, 2.82], "hash": "11414207663024837038122274734625308418594257249616981440879970779926293462997626838390683126983285043978724265275247697521237082758570542496133522909807361", "id": "MD_1141420766302483703812227"}
|
PO_4961114021984250791981582
|
4961114021984250791981582712542809270835800927041272094284519221591074599268393740411594998939028323215904282559795006298864800086099988618411996206111848
| 2025-04-16T22:04:30
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -135.884649
|
[
[
-0.01835755,
-0.03923085,
-0.32573575
],
[
0.09370156,
0.13274813,
-0.49245196
],
[
0.297932,
-0.03983461,
-0.16771742
],
[
-0.4114962,
-0.01113694,
-0.39560376
],
[
-0.04528998,
0.00699796,
-0.0891915
],
[
-0.24850022,
0.13735586,
-0.06070473
],
[
-0.38026183,
-0.59547999,
-0.16604561
],
[
0.19978912,
0.027777,
0.11911471
],
[
0.65911071,
1.53246741,
0.32319592
],
[
0.20345959,
-0.11926571,
0.0588014
],
[
-0.46069946,
-1.08764504,
-0.21872152
],
[
0.40902937,
0.0687279,
-0.11135231
],
[
-0.55995297,
-0.04583165,
0.06962992
],
[
0.12933133,
0.00898449,
0.0947187
],
[
-0.0693718,
0.0242958,
0.02651874
],
[
0.21482519,
0.02176971,
0.01509944
],
[
-0.2099725,
-0.06557865,
0.22297609
],
[
-0.22784548,
0.06409013,
0.46246326
],
[
0.15865459,
-0.06867892,
0.28889095
],
[
0.26591454,
0.04746798,
0.34611543
]
] |
[
[
5.2860506357616974e-8,
2.7915519898920764e-9,
2.7755486859140634e-9
],
[
2.7915519898920764e-9,
1.2436051431134295e-8,
-9.113040156457293e-10
],
[
2.7755486859140634e-9,
-9.113040156457293e-10,
4.632833399296536e-8
]
] | false
| null | null | null | null | null | 1.699217
| 0.465785
| null |
CO_5309464905913478195363112
|
5309464905913478195363112571546816893052861464675776509296067448441785394561964254043437752999629329551029905428824040070969471857057350292076716821939745
|
10495994897949214149991121235132763513615429116917006132879007146536571593094803844721100352997505121308129918505302631191870604940692234843921954935941533
|
[
[
15.777670870000001,
0,
0
],
[
0,
16.235719210000003,
0
],
[
0,
0,
15.009654280000001
]
] |
[
[
8.3603687,
7.5305765,
9.73700062
],
[
7.82313944,
9.93683569,
10.00965428
],
[
6.20318761,
8.26203581,
9.09171123
],
[
10.04359282,
9.35081348,
9.44737757
],
[
6.62204712,
5.85635663,
9.13293759
],
[
10.04694997,
7.27730224,
8.07111409
],
[
7.6670549,
6.85929109,
7.25216189
],
[
5,
6.64425609,
7.63297602
],
[
8.1923616,
9.01212665,
7.57916891
],
[
5.79593125,
8.81770358,
6.77557077
],
[
8.92316628,
11.23571921,
7.96958436
],
[
6.32595742,
10.66764558,
8.32873967
],
[
10.77767087,
9.50111403,
7.23221484
],
[
6.40122256,
5,
6.68021929
],
[
7.97985017,
6.14817164,
5
],
[
5.75595899,
6.82013771,
5.32951892
],
[
9.66696349,
7.80448383,
5.7784477
],
[
9.302773,
10.25019376,
5.54276489
],
[
7.5219622,
8.54625002,
5.10362099
],
[
7.06806298,
10.82346173,
6.07652116
]
] |
[
true,
true,
true
] |
Fe20
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 20
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__17"
] | null |
data/MD/5266/MD_1126575006108694800525266.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.0474268063570884, "binding_energy_Finnis-Sinclair": -3.1279614372723223, "binding_energy_GAP_Dragoni": 1.3915498509918507, "binding_energy_our_GAP": -3.318158845936738, "energy_EAM_Mendelev": -60.94853612714177, "energy_Finnis-Sinclair": -62.55922874544645, "energy_GAP_Dragoni": -69187.90391895866, "energy_our_GAP": -135.97860168142432, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.804, 2.863, 2.766, 2.861, 2.856, 2.919, 2.354, 2.809, 2.601, 2.761, 2.969, 2.889, 2.863, 2.834, 2.857, 2.81, 2.804, 2.863, 2.762, 2.889], "hash": "11265750061086948005252661924720347199986673384173822874206250233104142480834917208619989790130322356269277807706837038560333811530483546977012343556337669", "id": "MD_1126575006108694800525266"}
|
PO_1012617878260263984294077
|
10126178782602639842940773675939469490929374243913645839942049594973957027168489288650060334886062915296003899442577018337649591156342710082669551856315902
| 2025-04-16T21:51:46
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -327.455236
|
[
[
0.3322484,
0.30634965,
-0.01255389
],
[
-0.04302552,
-0.01361023,
-0.26408251
],
[
0.02465688,
0.02453141,
0.15092708
],
[
0.15600179,
-0.18807052,
0.35540131
],
[
0.0406508,
0.1242261,
0.04726006
],
[
0.01881213,
0.18347243,
-0.20533047
],
[
0.02591319,
-0.1409544,
0.16366537
],
[
0.07739731,
-0.02594699,
0.03716516
],
[
-0.11778598,
-0.3541446,
-0.14177535
],
[
-0.05975432,
-0.00869684,
0.04966769
],
[
0.16692409,
-0.11284242,
-0.11161463
],
[
-0.28853096,
-0.07617063,
0.11690846
],
[
0.06046154,
0.01840163,
0.05234141
],
[
-0.13368824,
-0.37518985,
0.01080088
],
[
-0.20464909,
-0.34983822,
-0.07400487
],
[
0.02671859,
0.06319697,
-0.02647605
],
[
0.40114977,
0.57292847,
-0.63258596
],
[
-0.22484091,
0.00492178,
0.2117438
],
[
0.25036982,
0.11060657,
0.03741905
],
[
-0.52841349,
-0.73454131,
-0.037047
],
[
-0.0235387,
0.12341387,
-0.07532447
],
[
0.02629667,
-0.05746281,
0.5840297
],
[
0.34534513,
0.1765287,
0.23711203
],
[
0.23983436,
-0.19343323,
0.11706688
],
[
-0.10726599,
-0.16433215,
-0.17476439
],
[
-0.18059041,
-0.13895713,
-0.20165902
],
[
-0.10059411,
0.17350319,
-0.00738178
],
[
0.13385404,
-0.04450374,
0.11953727
],
[
-0.03001044,
0.14777915,
-0.13309182
],
[
-0.10587854,
0.15238816,
0.06618998
],
[
-0.1607875,
0.12493889,
0.02025906
],
[
0.51133539,
-0.05096334,
-0.06292148
],
[
-0.09089357,
0.75378522,
0.2597568
],
[
0.12711152,
0.13866265,
0.00122089
],
[
-0.70437396,
0.35952893,
-0.32706143
],
[
-0.33710272,
-0.09858641,
-0.36845791
],
[
-0.27218092,
-0.19618703,
0.10449273
],
[
0.00926137,
-0.13752068,
0.04589884
],
[
0.03463116,
-0.01748558,
-0.05711272
],
[
-0.12685777,
0.19933698,
0.02769134
],
[
0.12850492,
-0.31355851,
0.07805529
],
[
-0.05019988,
0.03909447,
0.12425272
],
[
-0.14900424,
0.37613946,
-0.2795782
],
[
-0.05678759,
0.06725857,
0.36752776
],
[
0.08172068,
0.03156544,
0.00786279
],
[
0.87755529,
-0.47956203,
-0.20143041
]
] |
[
[
2.473266219464712e-7,
-1.2790824189241423e-7,
-4.320937263529526e-8
],
[
-1.2790824189241423e-7,
1.5732529477136943e-8,
3.975702209689528e-8
],
[
-4.320937263529526e-8,
3.975702209689528e-8,
1.030437355351985e-7
]
] | false
| null | null | null | null | null | 1.020126
| 0.340694
| null |
CO_6990070224264598221438191
|
6990070224264598221438191727006979243388572733519150180148391505480041532237884587509730165281529163586518274606150535010475911527470311364453489160565228
|
7732548687943835796309884328519328368067066033994934084620026219627038145088123312390127297805693220280948802985253478293101026327730387746821727793174682
|
[
[
18.85655913,
0,
0
],
[
0,
17.87120634,
0
],
[
0,
0,
18.01515769
]
] |
[
[
12.30952997,
6.72864738,
9.84835013
],
[
9.20611195,
5,
6.59055856
],
[
13.15613569,
7.82438516,
5.91047508
],
[
8.93175774,
11.66542499,
7.35597396
],
[
13.80276679,
8.44333864,
10.79284131
],
[
12.64153493,
10.25418256,
11.83570338
],
[
10.86391059,
8.61784743,
5.47628084
],
[
7.81369056,
9.08418229,
10.69953608
],
[
10.19246807,
9.8260301,
11.84051917
],
[
13.26945483,
6.1146722,
7.58630191
],
[
5,
7.28764256,
8.09286977
],
[
10.93695173,
5.53150271,
8.23956506
],
[
11.7747323,
9.35906271,
9.68683482
],
[
11.62283517,
7.9142594,
11.78896563
],
[
13.47648618,
10.88412245,
9.57742721
],
[
6.68318975,
8.32474412,
6.59570311
],
[
10.28763818,
9.60061423,
7.61994628
],
[
13.85655913,
8.35940075,
8.41029489
],
[
5.49457262,
7.71378826,
10.49913775
],
[
7.33317996,
7.49338411,
8.87865011
],
[
6.60816398,
10.82587389,
6.95242995
],
[
9.1746069,
7.35707807,
7.18976598
],
[
7.58646248,
6.36951971,
10.94780548
],
[
5.99088661,
10.30805537,
11.30835043
],
[
8.0522323,
9.85229238,
13.01515769
],
[
8.82697742,
7.15170274,
5
],
[
10.80537611,
11.07857441,
5.82137039
],
[
7.03111641,
5.98396955,
6.95944891
],
[
9.33699967,
12.87120634,
9.42950394
],
[
11.37502499,
11.68044127,
8.34713235
],
[
11.1942641,
6.2472481,
5.88672595
],
[
11.15855374,
11.82450749,
10.75279051
],
[
9.57391415,
10.45209126,
9.64470833
],
[
7.25907506,
11.42273375,
9.36659363
],
[
8.10912866,
9.45198315,
8.17758878
],
[
8.67903948,
5.45110495,
8.97085556
],
[
8.47335935,
11.62397912,
11.42461635
],
[
12.61252468,
9.94632965,
7.08732674
],
[
8.62021677,
9.60006054,
5.751378
],
[
6.69049852,
7.96711803,
12.57101019
],
[
5.78011706,
9.50652719,
8.89245667
],
[
10.24340766,
5.76124183,
10.85957172
],
[
9.79591279,
7.7914748,
9.71985342
],
[
9.19690523,
7.60845885,
12.21747242
],
[
6.09996558,
5.45715975,
9.18410284
],
[
11.53762769,
7.77800659,
7.78810537
]
] |
[
true,
true,
true
] |
Fe46
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 46
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__43"
] | null |
data/MD/1471/MD_9412051409165689325071471.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.319731534590913, "binding_energy_Finnis-Sinclair": -3.443562785531224, "binding_energy_GAP_Dragoni": 1.0732175365428702, "binding_energy_our_GAP": -3.6638578944642424, "energy_EAM_Mendelev": -152.707650591182, "energy_Finnis-Sinclair": -158.4038881344363, "energy_GAP_Dragoni": -159146.8223000696, "energy_our_GAP": -328.6529400995411, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.704, 2.821, 2.839, 2.724, 2.817, 2.788, 2.698, 2.447, 2.568, 2.842, 2.841, 2.712, 2.48, 2.786, 2.897, 2.745, 2.145, 2.772, 2.806, 2.237, 2.879, 2.472, 2.729, 2.904, 2.839, 2.929, 2.876, 2.78, 2.874, 2.756, 2.809, 2.78, 2.305, 2.703, 2.137, 2.697, 2.813, 2.727, 2.8, 2.837, 2.691, 2.796, 2.607, 2.777, 2.838, 2.252], "hash": "9412051409165689325071471643698018929390535271045148733771864480522911349842886292650678263569199427805037941890792357622938933478140039675178643591104976", "id": "MD_9412051409165689325071471"}
|
PO_1051365699903243128182058
|
10513656999032431281820587020452629337800061679013521555723178758693137844145330167024167975708636913575887515423012220907548722971670791178867016288895205
| 2025-04-16T16:04:42
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,482.131974
|
[
[
-0.14280636,
0.18629988,
0.0531205
],
[
-0.00354984,
-0.04799628,
0.08160706
],
[
0.05691786,
-0.27702658,
-0.15660142
],
[
-0.08115571,
0.01981823,
-0.04533559
],
[
-0.03188006,
0.21403711,
-0.47343003
],
[
0.13001916,
-0.09865151,
-0.03636679
],
[
-0.36923147,
-0.09066846,
-0.01315571
],
[
-0.092881,
-0.39494633,
0.02253185
],
[
0.2427245,
0.45426303,
-0.68463126
],
[
0.01177281,
0.15462175,
0.04230997
],
[
-0.09009007,
-0.23787967,
0.18600234
],
[
-0.13968639,
0.04828933,
-0.25157281
],
[
-0.20576358,
0.16367725,
-0.24943068
],
[
-0.38372531,
0.52598356,
-0.04124476
],
[
-0.21966337,
-0.33404082,
0.00003668
],
[
-0.08369345,
-0.16789362,
0.25018301
],
[
0.23916636,
0.03989325,
0.30769219
],
[
-0.08671129,
0.09343345,
0.16450762
],
[
-0.07876936,
-0.12989863,
0.18445082
],
[
-0.25112404,
0.41136631,
0.12076913
],
[
0.42585436,
-0.03728251,
0.56847378
],
[
-0.53409296,
0.04737903,
-0.23419791
],
[
-0.70642355,
-0.51830546,
0.06285012
],
[
-0.06255832,
-0.4233584,
0.21941289
],
[
-0.08239215,
-0.16246623,
-0.0996347
],
[
0.44004933,
0.06166031,
-0.90382893
],
[
-0.05578515,
-0.07838677,
-0.24428177
],
[
0.10430134,
-0.08511906,
0.1571782
],
[
-0.34524695,
0.06325769,
0.53153579
],
[
0.2503538,
0.09484828,
-0.10999461
],
[
-0.05191709,
0.51779163,
0.01035491
],
[
0.04191255,
-0.38787767,
-0.22375569
],
[
0.09063042,
-0.03080976,
0.16027952
],
[
-0.21515856,
-0.10413056,
-0.25821857
],
[
-0.06165439,
-0.1477244,
0.12393686
],
[
-0.08408302,
0.25348313,
-0.28337229
],
[
0.07167945,
0.04167457,
0.1469451
],
[
0.33912355,
0.0645086,
-0.22783191
],
[
-0.32223272,
-0.16346008,
-0.03188616
],
[
0.06032143,
-0.29696631,
0.18926418
],
[
0.29513219,
0.38632815,
-0.25448997
],
[
-0.0202422,
-0.18793396,
-0.02688355
],
[
0.22187241,
0.38662373,
0.09662471
],
[
0.09626936,
-0.04050391,
0.34942369
],
[
-0.12668131,
-0.14083578,
-0.18619271
],
[
0.55307737,
-0.52714181,
0.27912332
],
[
0.00791898,
-0.16440604,
0.40521061
],
[
0.76432626,
-0.1045933,
0.50266222
],
[
0.07139414,
0.14817942,
0.41559831
],
[
0.22544023,
0.29140223,
-0.37977474
],
[
0.34325897,
-0.16340549,
0.06126109
],
[
-0.23996064,
-0.36897481,
-0.09709031
],
[
-0.06958308,
0.14040663,
-0.4886498
],
[
0.20953664,
-0.48666714,
0.87463877
],
[
-0.35735672,
0.25651852,
-0.04552736
],
[
0.04842694,
0.00132243,
0.15449008
],
[
-0.01863974,
-0.01217177,
0.11622465
],
[
-0.06673133,
-0.21496658,
-0.31991557
],
[
0.18340454,
0.70526411,
0.26761788
],
[
-0.0432854,
-0.15085678,
-0.11386356
],
[
0.06630279,
-0.01474601,
0.31306719
],
[
-0.09719171,
-0.43565644,
-0.20537372
],
[
-0.03422595,
0.08957851,
-0.13411476
],
[
0.13405807,
0.34080523,
-0.25750962
],
[
-0.42303065,
0.15101341,
0.07687674
],
[
0.09986419,
-0.02305473,
-0.68172409
],
[
0.06215839,
-0.11321086,
0.22869325
],
[
-0.13174031,
0.17342672,
0.03565055
],
[
0.08933629,
0.20037115,
-0.18905847
],
[
-0.02089092,
0.49515532,
-0.30858381
],
[
0.20489797,
-0.33012005,
-0.34288729
],
[
-0.06383515,
-0.51593527,
0.08272992
],
[
0.21796588,
0.2191068,
-0.39216574
],
[
-0.45124477,
-0.03778492,
0.01632901
],
[
-0.00922933,
0.3727745,
0.16069245
],
[
0.56240973,
0.13154545,
-0.05620397
],
[
0.14429666,
0.39895172,
0.10069503
],
[
0.04072429,
-0.0156365,
-0.67819548
],
[
-0.28264788,
-0.05876211,
-0.1757778
],
[
0.05899428,
0.02804957,
-0.01589409
],
[
-0.00733043,
0.03365573,
-0.04381714
],
[
0.05143638,
0.04200544,
0.15911465
],
[
-0.15578473,
-0.10995614,
0.12453372
],
[
0.02105766,
-0.52059354,
-0.0860492
],
[
-0.34776269,
-0.22530363,
-0.23247284
],
[
0.26349086,
-0.32784437,
-0.11746385
],
[
-0.01090515,
0.09034546,
-0.02763341
],
[
-0.19214876,
-0.97778027,
0.32872432
],
[
-0.18960521,
-0.02073951,
-0.13186245
],
[
-0.03104129,
-0.0683229,
-0.37852386
],
[
-0.39300557,
-0.00426404,
0.13475546
],
[
-0.15412447,
-0.16171607,
-0.12467481
],
[
-0.37037604,
0.29235338,
0.16631829
],
[
-0.0355417,
-0.37946121,
0.34207866
],
[
-0.11739565,
0.04594779,
-0.25015364
],
[
0.13892382,
-0.22592435,
-0.06308952
],
[
-0.50615507,
0.35049518,
0.00521593
],
[
-0.1906499,
0.27991076,
0.2256457
],
[
-0.11116326,
-0.24833048,
-0.04550918
],
[
-0.27543117,
-0.18105785,
-0.27621161
],
[
-0.32678493,
0.32105893,
-0.3569343
],
[
0.43435664,
0.32927901,
-0.25801249
],
[
-0.09999272,
-0.18293119,
0.14466569
],
[
-0.17165112,
-0.12789644,
-0.21735089
],
[
-0.02712969,
0.49668681,
-0.30239804
],
[
-0.22755152,
-0.22398139,
-0.01044333
],
[
0.08627091,
0.0203853,
-0.23489867
],
[
-0.46195954,
0.15734271,
0.5533478
],
[
0.1319421,
0.18324238,
-0.1952102
],
[
0.00106085,
-0.05550238,
-0.25111244
],
[
0.07847412,
0.2164447,
0.002502
],
[
-0.09202247,
-0.17952045,
-0.29910298
],
[
0.34110871,
0.24118124,
0.44415484
],
[
-0.26813852,
-0.18904562,
0.42861808
],
[
-0.05194308,
-0.25737251,
0.41336238
],
[
0.38176064,
0.33847142,
0.24513704
],
[
0.0269936,
0.27914658,
0.2418698
],
[
0.39362031,
-0.42052382,
-0.43938297
],
[
0.65743269,
0.2972252,
0.05508034
],
[
-0.43874031,
0.51221871,
0.11188855
],
[
-0.15172967,
-0.39392009,
0.40141904
],
[
0.29694289,
0.02471176,
0.17993396
],
[
-0.10480423,
-0.20407208,
0.03686704
],
[
0.03115326,
-0.03442932,
0.10212479
],
[
0.03736585,
0.16366342,
0.11430748
],
[
-0.13577581,
-0.19438826,
-0.07834459
],
[
-0.0036158,
-0.10560346,
-0.26811029
],
[
-0.06067035,
-0.05334265,
0.09273536
],
[
0.24382807,
-0.15062005,
-0.07928747
],
[
-0.02110016,
-0.14542046,
0.00250827
],
[
0.16548436,
-0.25906399,
0.07984481
],
[
0.72163603,
0.28278191,
0.01004223
],
[
-0.18269969,
0.18821971,
-0.30189298
],
[
-0.30582192,
0.33123289,
0.14852277
],
[
-0.46416175,
-0.22562608,
0.19835847
],
[
0.05370046,
-0.6653056,
-0.19710405
],
[
0.23580393,
-0.21663064,
0.01054441
],
[
-0.06332865,
0.01183806,
0.51859146
],
[
0.13282689,
-0.48551574,
0.19501962
],
[
-0.32241453,
0.1865347,
0.10016319
],
[
-0.16550769,
0.53744119,
-0.285477
],
[
0.56053615,
-0.19014239,
-0.04690702
],
[
-0.30933038,
0.093186,
0.12016075
],
[
-0.09428413,
-0.07447004,
0.30736267
],
[
-0.41097159,
-0.05664254,
-0.12812098
],
[
-0.20700736,
-0.23040289,
-0.0413806
],
[
0.06413783,
0.34858632,
-0.07319822
],
[
0.15116825,
-0.02978293,
0.10195244
],
[
0.00822141,
-0.06301062,
0.47018024
],
[
0.23760469,
0.2666769,
-0.41339281
],
[
0.21730168,
0.26389469,
0.05447264
],
[
-0.22145176,
0.57736579,
-0.26430338
],
[
-0.14573392,
-0.17654656,
-0.26520553
],
[
-0.31391533,
-0.06928822,
0.25002111
],
[
-0.24856738,
-0.17590903,
-0.02480819
],
[
-0.00693878,
-0.08258071,
0.48547797
],
[
0.19786052,
0.09869489,
0.09364441
],
[
0.30548822,
0.24544226,
0.16384665
],
[
0.20372132,
0.0755393,
-0.11181197
],
[
0.02947777,
-0.25134368,
-0.09123763
],
[
-0.07949788,
0.17985091,
-0.01686792
],
[
-0.01548054,
-0.00352299,
0.09448422
],
[
-0.10052454,
0.06464832,
0.28328036
],
[
-0.13489822,
0.35033595,
-0.02250639
],
[
0.26596642,
0.58763485,
0.39402196
],
[
0.29166955,
0.11053481,
-0.21889908
],
[
0.34941455,
0.08329444,
-0.6033603
],
[
0.09297362,
-0.68168578,
1.00982192
],
[
0.08963343,
0.30074922,
-0.23997557
],
[
0.07903702,
-0.07258218,
0.05315036
],
[
0.24444041,
0.24313144,
0.21886908
],
[
-0.00385395,
-0.17794651,
-0.33527598
],
[
0.17047015,
0.51210591,
0.05407629
],
[
-0.00569144,
-0.13284178,
0.34911133
],
[
-0.20650147,
-0.10459049,
-0.26866763
],
[
0.00131274,
-0.00645133,
-0.27388349
],
[
0.02960016,
0.2245875,
0.04719162
],
[
0.60362408,
0.18653272,
0.38864836
],
[
-0.08413555,
-0.08440578,
-0.11048939
],
[
-0.16283203,
-0.12279739,
-0.09532722
],
[
0.22026253,
0.84727271,
-0.85337697
],
[
0.10878318,
-0.07176113,
-0.46457149
],
[
0.01391338,
-0.11691761,
0.40631405
],
[
0.17370163,
0.22523888,
-0.17556885
],
[
0.35017769,
-0.50508602,
-0.3489342
],
[
-0.06619793,
0.15511706,
0.33123065
],
[
0.1567798,
0.12505628,
-0.20330435
],
[
0.26226705,
0.05035977,
0.15018529
],
[
0.07034313,
-0.04604788,
0.31138941
],
[
0.06238713,
-0.16965935,
-0.23590393
],
[
-0.12240912,
-0.01852619,
0.06945448
],
[
-0.21283548,
0.1566155,
0.1221282
],
[
0.00343362,
-0.35557482,
-0.01689095
],
[
-0.22174809,
-0.21236411,
0.18501723
],
[
0.09475224,
0.30385905,
0.31926841
],
[
-0.14852165,
0.09779059,
0.12685444
],
[
0.29808234,
-0.53055602,
-0.11560919
],
[
-0.1430213,
-0.04333541,
0.13028672
]
] |
[
[
-2.5660626319784664e-7,
-2.0996689322722484e-8,
1.696800168507148e-8
],
[
-2.0996689322722484e-8,
-2.6791377004704165e-7,
-1.763955220996189e-9
],
[
1.696800168507148e-8,
-1.763955220996189e-9,
-3.6975586703911793e-7
]
] | false
| null | null | null | null | null | 1.222554
| 0.412734
| null |
CO_7994056958846892782103709
|
7994056958846892782103709005032456621837804505588376467823469585904374231874657051838073783494592240359363545475109206910098630577874231915199222797791979
|
9019866491376696045808860446341397798060507240471404507700740325344483864391345664568768854879982055846675290958686683653928365741842921746284559567385256
|
[
[
24.59902615,
0,
0
],
[
0,
25.68851433,
0
],
[
0,
0,
24.033374350000006
]
] |
[
[
14.8600027,
19.89343904,
8.49995981
],
[
10.40962178,
14.35314512,
9.72032526
],
[
18.6718596,
9.90551503,
9.1977255
],
[
10.1904718,
16.25855588,
7.57441775
],
[
7.63209707,
9.9283788,
7.43010252
],
[
13.15998257,
8.24262302,
16.76700816
],
[
17.05449599,
11.53608396,
10.66849507
],
[
11.99499426,
5.83639844,
11.38636377
],
[
17.75200801,
12.9640738,
6.98795834
],
[
14.7712105,
20.68851433,
11.15915286
],
[
19.02815709,
10.68638695,
11.58589634
],
[
16.98799058,
9.06586624,
12.80124444
],
[
11.21382092,
15.45670217,
5.44284432
],
[
10.09745689,
19.4619362,
10.27982398
],
[
14.94716507,
7.22767952,
6.99828453
],
[
7.98568171,
10.03182138,
13.18744936
],
[
18.40512552,
15.30490662,
9.2451982
],
[
7.55467584,
16.92542085,
7.93804207
],
[
9.44844176,
16.8620566,
9.75010684
],
[
14.37762783,
20.01936467,
13.65209734
],
[
16.17637632,
15.85444693,
15.25500847
],
[
9.62439314,
11.21521202,
6.1434934
],
[
12.18019022,
15.89933308,
9.6675323
],
[
8.44289872,
13.86617628,
15.57551482
],
[
7.79008028,
18.6040564,
9.9804844
],
[
11.64394338,
14.81672322,
13.84861472
],
[
14.41005606,
6.032068,
11.22971483
],
[
16.20772755,
11.13090597,
5.82005222
],
[
16.32537756,
9.11471555,
7.58452355
],
[
18.7037948,
8.25264386,
11.31946676
],
[
16.16639876,
10.47321395,
14.70889687
],
[
15.94207755,
18.73117066,
10.11623519
],
[
15.6107475,
11.93630718,
16.5543703
],
[
13.02922946,
6.48995115,
8.76469943
],
[
12.83451073,
16.61162556,
7.03668519
],
[
11.48838847,
17.9708076,
8.77753359
],
[
13.76817681,
15.30868897,
18.56975513
],
[
16.68231495,
6.86191351,
11.38534465
],
[
6.65031919,
9.4521818,
11.15292743
],
[
7.96598743,
10.20204966,
17.2301355
],
[
17.83738588,
17.36090774,
10.94205097
],
[
19.22660055,
15.58167655,
12.47983471
],
[
13.07200617,
18.98219926,
7.2728499
],
[
17.1550131,
15.16781366,
11.35917696
],
[
9.11875216,
15.26074662,
13.59150294
],
[
11.48122427,
17.93742195,
11.19853371
],
[
11.82267239,
17.53534844,
17.23576154
],
[
10.43214713,
15.70691602,
11.56604875
],
[
17.67718956,
10.04130338,
16.52146422
],
[
7.04960397,
11.52703491,
15.11216172
],
[
8.52266932,
16.15593417,
5.93013791
],
[
17.32983156,
14.12496409,
16.51415323
],
[
10.83242609,
9.56095015,
17.06117679
],
[
8.17306424,
14.78003392,
11.11809385
],
[
8.59233034,
17.62773859,
14.42684547
],
[
13.90693292,
18.65132628,
11.6809514
],
[
14.42459504,
14.75305677,
10.72743239
],
[
7.0232778,
11.08284474,
9.49507115
],
[
10.5670964,
12.49095786,
7.98780162
],
[
9.42742839,
6.05869072,
12.28707838
],
[
17.61094571,
7.52982411,
8.92206029
],
[
13.61356582,
8.82418601,
8.13927889
],
[
13.17179985,
12.9248556,
15.46050572
],
[
7.20112341,
15.86852603,
15.27493894
],
[
11.05014408,
11.84698044,
10.71403241
],
[
15.45662387,
16.91631561,
11.68173405
],
[
11.74266466,
14.49982814,
7.49162031
],
[
9.22116667,
18.62534543,
7.95630652
],
[
13.75003096,
11.10698179,
14.03923601
],
[
7.22959509,
13.79259128,
13.57919673
],
[
14.92556171,
15.93281057,
5.92513592
],
[
16.6324505,
11.39465575,
8.37909034
],
[
13.81740278,
11.68449877,
5.33919731
],
[
6.62610844,
13.55572931,
9.57890485
],
[
10.13256364,
19.33291654,
12.93169104
],
[
12.50718395,
10.32915239,
18.56898535
],
[
16.3264082,
18.98607706,
12.5905348
],
[
12.40880669,
10.67504853,
9.26650821
],
[
13.73962833,
5,
13.2749441
],
[
15.26294037,
10.81802592,
12.25549255
],
[
5.69403044,
14.29258855,
11.73847596
],
[
16.76448907,
9.22136779,
10.32934063
],
[
12.26212226,
14.82572761,
16.77612949
],
[
9.38590848,
9.79490215,
15.10866251
],
[
14.7441064,
17.52621078,
14.00453495
],
[
12.33073707,
7.93396619,
6.36623633
],
[
11.93579886,
20.55384256,
14.50704493
],
[
10.71821413,
13.48752411,
15.22707188
],
[
6.93426439,
14.56243022,
6.88094785
],
[
15.92788082,
13.19996541,
11.87081934
],
[
10.71315191,
17.0031682,
13.43438105
],
[
12.77591454,
19.8015283,
9.78565162
],
[
12.47821395,
18.47034634,
13.48275177
],
[
14.64920187,
10.09062743,
9.89952944
],
[
9.24659174,
7.69784946,
14.10854631
],
[
12.73970884,
9.88408301,
12.14820737
],
[
6.09813323,
13.68124145,
15.87727772
],
[
10.52866875,
15.83914498,
18.25056295
],
[
14.51974838,
8.81056363,
14.39054555
],
[
15.49266003,
9.18548531,
16.74460795
],
[
13.79444918,
13.52620094,
13.08935302
],
[
12.3196503,
16.75288736,
15.12281048
],
[
9.44250427,
13.92881943,
6.27758281
],
[
5.17932927,
12.65503373,
13.71883253
],
[
16.01959717,
16.15467711,
9.46264051
],
[
8.54283645,
8.61342953,
9.25717363
],
[
17.78427343,
14.22538179,
13.78209815
],
[
11.67767477,
12.11866341,
17.18948192
],
[
10.94163848,
18.11383649,
6.33132346
],
[
6.92295571,
7.84922611,
13.12265525
],
[
9.80665789,
11.26689315,
18.54820329
],
[
5,
11.88827802,
11.27380511
],
[
9.39937647,
11.73384011,
16.22753207
],
[
11.44112113,
11.08074196,
14.98317539
],
[
12.09731816,
14.13873523,
11.54058547
],
[
13.25404157,
6.45491944,
15.12210356
],
[
10.93804966,
7.12546194,
15.94760892
],
[
12.5287544,
13.41335777,
9.50131802
],
[
14.83099412,
8.45767332,
11.73744827
],
[
8.88082068,
12.64368235,
9.83785019
],
[
15.95488511,
13.68093565,
18.57294108
],
[
17.62079692,
12.06682848,
17.8881935
],
[
10.40146977,
10.19629923,
12.85185915
],
[
15.52443916,
6.73719091,
13.57025472
],
[
14.79161723,
14.29532275,
16.62838219
],
[
7.04454458,
9.02703344,
15.1993439
],
[
8.44669424,
14.77519296,
8.52451185
],
[
13.09289567,
16.29731411,
12.34594033
],
[
5.14394964,
15.10835927,
14.04310815
],
[
16.30009335,
18.27102049,
15.45191663
],
[
9.67342693,
10.53976768,
8.6019558
],
[
7.11382195,
12.08855153,
11.90348073
],
[
11.47546835,
12.69287781,
5.54890069
],
[
15.56955072,
10.78167159,
18.51164047
],
[
6.93422829,
16.25652981,
12.7860452
],
[
10.26125194,
6.96452477,
10.1307986
],
[
15.14366866,
17.58283804,
7.64193415
],
[
11.94349501,
10.31737707,
6.67491336
],
[
13.46762073,
10.56969514,
16.40387714
],
[
16.72694624,
13.73102114,
9.31566265
],
[
11.22927373,
8.31208996,
8.47116235
],
[
17.39552223,
17.74173149,
8.42525136
],
[
18.63465229,
13.28942722,
11.33931365
],
[
14.19993619,
14.96046781,
8.222236
],
[
15.53050016,
15.17158737,
13.10764283
],
[
11.11861626,
20.24187523,
8.03883998
],
[
16.73617772,
15.23459251,
7.31278656
],
[
11.79037122,
13.78672991,
19.03337435
],
[
8.76582866,
8.27635336,
11.61467416
],
[
12.15710497,
20.39695428,
12.08655276
],
[
18.55207752,
15.87846043,
15.22548837
],
[
6.81896623,
16.2653948,
10.1988208
],
[
9.77675528,
8.9007487,
6.77452283
],
[
11.33778323,
6.03064489,
13.76480888
],
[
18.03597834,
12.19054615,
15.40086077
],
[
8.84474134,
10.65122413,
11.00640393
],
[
7.94518783,
12.37430027,
7.56669561
],
[
12.78884562,
8.05792411,
10.42034887
],
[
18.30264872,
10.55763706,
6.92866845
],
[
14.48344075,
10.87171366,
7.55726137
],
[
14.7030388,
12.47986906,
9.41597296
],
[
10.71712403,
18.59923094,
15.32542434
],
[
8.99555469,
17.57818942,
16.88156325
],
[
16.08500328,
13.45138337,
5
],
[
12.94028472,
12.47176442,
7.46402736
],
[
18.79741564,
12.33774208,
9.09410743
],
[
11.69615367,
12.33946127,
13.16445547
],
[
9.10021062,
12.10830975,
13.81955435
],
[
15.2042426,
7.46126664,
9.43656713
],
[
19.59902615,
12.59091056,
13.43775525
],
[
10.71714279,
9.38324254,
10.50074873
],
[
14.35621948,
9.30159397,
5.79924301
],
[
9.85121733,
13.68718927,
17.5834915
],
[
7.55556845,
12.63995654,
17.52049593
],
[
13.21744939,
7.37574891,
12.92996679
],
[
13.76362743,
12.6597162,
18.14863519
],
[
16.25749927,
15.96079624,
17.71285647
],
[
13.39565281,
12.04532406,
11.31135169
],
[
14.26501987,
16.7998889,
16.59135214
],
[
17.35333693,
16.89962837,
13.38330626
],
[
9.75060254,
13.28829551,
12.13694172
],
[
8.78837913,
17.51883805,
11.95697454
],
[
15.29827753,
13.18406087,
7.05590839
],
[
15.67604884,
13.1127375,
14.53285541
],
[
17.3752468,
11.82350903,
13.09166667
],
[
8.04781541,
15.29018638,
17.4500915
],
[
13.40401222,
14.17567486,
5.73354016
],
[
18.71863179,
10.11860662,
14.09157175
],
[
17.10315426,
8.16256937,
14.9347861
],
[
13.82337565,
17.44729785,
9.61071859
],
[
5.67625763,
10.28777342,
13.25268213
],
[
11.96399342,
8.75411791,
14.5812815
],
[
10.06274866,
15.88953735,
15.8256789
],
[
11.06040974,
7.93931429,
12.31641952
],
[
13.39622865,
18.91379775,
15.677778
],
[
15.39659073,
6.89306237,
16.04092795
],
[
13.86635198,
15.21512784,
14.6769081
],
[
8.80761579,
8.00123166,
16.61110579
]
] |
[
true,
true,
true
] |
Fe198
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 198
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__195"
] | null |
data/MD/6427/MD_1327537370636366860116427.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.5634610900002035, "binding_energy_Finnis-Sinclair": -3.6853656553589, "binding_energy_GAP_Dragoni": 0.6544328743602819, "binding_energy_our_GAP": -4.033774171096644, "energy_EAM_Mendelev": -705.5652958200403, "energy_Finnis-Sinclair": -729.7023997610622, "energy_GAP_Dragoni": -685106.1979590638, "energy_our_GAP": -1487.8799910277621, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.818, 1.672, 2.739, 2.315, 2.847, 2.818, 2.278, 2.771, 2.75, 2.902, 2.784, 2.457, 2.855, 2.742, 2.925, 2.279, 2.931, 2.726, 2.391, 2.842, 2.248, 2.813, 2.245, 2.218, 2.884, 1.889, 2.677, 2.767, 2.669, 2.885, 2.455, 2.466, 2.417, 2.907, 2.534, 2.299, 2.902, 2.805, 2.802, 2.758, 2.843, 2.967, 2.708, 2.173, 2.462, 2.436, 2.816, 1.81, 2.766, 2.694, 2.842, 2.607, 2.693, 2.469, 2.694, 2.187, 2.613, 2.591, 2.363, 2.896, 2.942, 2.215, 2.438, 2.652, 2.34, 2.2, 2.22, 2.678, 2.509, 2.391, 2.852, 2.245, 2.821, 2.759, 2.81, 2.939, 2.823, 2.508, 2.899, 2.417, 2.779, 2.322, 2.614, 2.301, 2.48, 2.907, 2.882, 1.993, 2.885, 2.263, 1.91, 2.561, 2.102, 2.364, 2.655, 2.584, 2.781, 2.778, 2.593, 2.54, 1.895, 1.932, 2.696, 2.777, 2.376, 2.807, 2.417, 2.276, 2.861, 2.887, 2.939, 2.864, 2.087, 2.166, 1.734, 2.569, 2.785, 1.708, 2.365, 2.12, 2.781, 2.798, 2.434, 2.659, 2.287, 2.762, 2.282, 2.686, 2.868, 2.992, 2.427, 2.52, 2.754, 2.863, 2.717, 2.713, 2.555, 2.724, 2.479, 2.46, 2.341, 2.918, 2.624, 2.614, 1.811, 2.906, 2.715, 2.886, 2.293, 2.771, 2.946, 2.804, 2.838, 2.649, 2.652, 2.233, 2.629, 2.479, 2.862, 2.057, 2.33, 2.582, 2.834, 2.924, 2.026, 2.752, 2.156, 2.166, 2.479, 2.939, 2.216, 2.788, 2.449, 2.845, 2.194, 2.621, 2.915, 2.095, 2.597, 2.594, 2.233, 2.459, 2.351, 2.563, 2.301, 2.83, 2.626, 2.869, 2.779, 2.481, 2.819, 2.587, 2.514, 2.296, 2.797, 2.836, 1.693, 2.865], "hash": "1327537370636366860116427402937984489162337765753650197321028552334022923372400083345369032886342518467980882073279150077656594791850364833223417892111577", "id": "MD_1327537370636366860116427"}
|
PO_4493073014921267743728265
|
4493073014921267743728265907269786513935990849422037767274547423420790659332866649979159238775936869248138273477593061100223525505344720764516831050720536
| 2025-04-16T18:34:37
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,159.672481
|
[
[
0.01441314,
0.04189357,
-0.02461825
],
[
0.07829426,
-0.31020425,
-0.14948321
],
[
-0.16421048,
-0.18300448,
0.06298199
],
[
0.22536993,
-0.84571074,
-1.23556986
],
[
-0.13259536,
-0.96542726,
-0.30675586
],
[
0.13973424,
-0.2223951,
-0.03521629
],
[
-0.36110306,
0.22456168,
-0.05603088
],
[
-0.04155849,
0.32560012,
-0.16753237
],
[
0.93805809,
-0.22239879,
-0.53937498
],
[
-0.10276598,
0.16721813,
-0.01061426
],
[
-0.09973916,
0.44628744,
0.62203299
],
[
0.28388489,
0.20851714,
-0.34107192
],
[
-0.0567102,
-0.46746411,
0.23503802
],
[
0.15402931,
-0.01059774,
-0.26735684
],
[
-0.06031295,
-0.10895441,
-0.22036557
],
[
0.03829969,
0.03647757,
0.339103
],
[
0.26496417,
0.21363166,
0.09989869
],
[
0.13126792,
0.15998296,
-0.11992317
],
[
0.06948984,
-0.16782722,
-0.07682937
],
[
0.24404834,
-0.11347093,
-0.05037994
],
[
0.19840259,
-0.10168687,
0.30895596
],
[
-0.29903779,
-0.29915016,
-0.35475118
],
[
-0.20735446,
-0.14340031,
-0.19445844
],
[
-0.97295978,
-0.37881732,
-0.24322392
],
[
0.45487298,
0.28222231,
-0.66643792
],
[
0.4031257,
0.11135019,
0.2457358
],
[
0.14001888,
0.4687435,
0.32603219
],
[
0.14501889,
-0.00886076,
0.03589672
],
[
-0.3142788,
-0.03806743,
0.06480768
],
[
-0.35456228,
-0.10664988,
0.26416717
],
[
-0.00651311,
0.44460488,
-0.22935781
],
[
-0.09139469,
-0.03305601,
0.35807982
],
[
0.07615015,
0.15839304,
0.06806433
],
[
-0.20867846,
0.05415949,
-0.19412073
],
[
0.03504421,
0.12293897,
0.18154235
],
[
-0.49729285,
-0.00004593,
0.44098662
],
[
-0.0155229,
0.03162382,
-0.23313562
],
[
0.18281647,
0.14577222,
0.39773479
],
[
0.11777393,
0.08550029,
0.29623478
],
[
-0.01163005,
0.14867716,
0.38419478
],
[
-0.09842431,
-0.13658688,
0.33715421
],
[
-0.09448766,
-0.18060732,
0.26386189
],
[
-0.41507937,
0.21223417,
-0.07977321
],
[
-0.05356501,
0.2302011,
-0.35054707
],
[
0.20810943,
0.18588497,
0.27329744
],
[
0.16824243,
-0.26543583,
0.13086432
],
[
0.10123059,
0.37738633,
0.33022474
],
[
-0.30483106,
-0.32666301,
0.15360673
],
[
-0.12542654,
0.03746903,
0.12325643
],
[
-0.23668883,
0.22545495,
0.40447108
],
[
0.08850256,
-0.23632521,
-0.15301545
],
[
0.35108781,
-0.35841567,
0.05560392
],
[
-0.08836629,
-0.72031868,
0.31061792
],
[
-0.05755563,
0.18155189,
0.02166071
],
[
-0.02471236,
0.26534562,
-0.16402366
],
[
0.07024481,
-0.18421401,
0.02710723
],
[
0.07752477,
-0.46147278,
0.28834634
],
[
0.27096621,
-0.1581661,
0.17320905
],
[
-0.04957046,
-0.1541584,
-0.60932823
],
[
0.12118126,
-0.02570104,
0.0958441
],
[
0.02821911,
-0.02209179,
-0.08661146
],
[
0.20723583,
-0.10738915,
0.25757728
],
[
0.15540655,
-0.48338218,
0.2057576
],
[
0.21196156,
0.0134429,
-0.21366651
],
[
0.03503966,
0.35364315,
0.39977037
],
[
-0.05822232,
0.18268422,
0.15876343
],
[
0.06630955,
0.13284194,
0.20452169
],
[
0.0906404,
-0.54145417,
0.14224087
],
[
-0.20689336,
0.51052634,
0.27369106
],
[
0.50486462,
0.11566777,
0.30477672
],
[
0.30764367,
-0.01549077,
-0.23326902
],
[
-0.22188879,
0.16627143,
-0.08618577
],
[
-0.1499051,
-0.39098491,
0.07495414
],
[
0.48026867,
0.06765995,
0.29509218
],
[
0.26854704,
-0.0823327,
-0.14387345
],
[
-0.13818616,
-0.206089,
0.25415176
],
[
0.44027884,
0.67610593,
0.5598945
],
[
0.09405833,
-0.17147719,
0.15677467
],
[
0.07040733,
0.31968579,
-0.30142719
],
[
0.37106384,
-0.12344689,
0.27138841
],
[
-0.26164548,
0.2968684,
-0.03558091
],
[
-0.12288584,
-0.00875314,
-0.13132859
],
[
-0.04328681,
0.0679284,
0.10716402
],
[
-0.000455,
0.18398744,
0.11749247
],
[
-0.0121501,
0.23716879,
0.19796309
],
[
0.08669017,
0.03570503,
-0.08933694
],
[
0.00699484,
0.5207874,
0.27744344
],
[
-0.23781714,
0.25614398,
0.10071831
],
[
-0.27502163,
-0.32684949,
0.39280101
],
[
0.60835771,
-0.44236275,
-0.19776082
],
[
0.06188464,
-0.11303327,
0.11466677
],
[
0.3174097,
-0.56794826,
-0.97405497
],
[
-0.13315603,
-0.28502884,
-0.23661568
],
[
0.10204948,
-0.29725489,
0.19715355
],
[
0.1360437,
-0.04521463,
0.0589829
],
[
0.20888526,
0.34694479,
0.09659657
],
[
-0.31266396,
0.12250803,
0.00995395
],
[
0.09445463,
0.24044842,
-0.19552754
],
[
0.57416984,
-0.10754593,
0.24624603
],
[
0.10734078,
0.59541262,
-0.00434423
],
[
-0.7101887,
-0.14514587,
-0.10888201
],
[
-0.00154562,
-0.00802204,
-0.20313714
],
[
0.23643262,
-0.16875099,
-0.07808494
],
[
-0.00889282,
-0.08445038,
0.12938129
],
[
-0.00667052,
0.17770073,
-0.1066795
],
[
-0.37002208,
-0.26498459,
0.62392039
],
[
-0.20879114,
0.00118178,
-0.00649221
],
[
-0.08117488,
-0.26006606,
0.06013923
],
[
-0.10143149,
0.12670914,
0.03586515
],
[
0.1456975,
-0.5155893,
-0.24669944
],
[
0.17853031,
-0.04277703,
0.11537822
],
[
0.0605199,
0.4356023,
-0.32665442
],
[
0.18448964,
-0.06415186,
-0.1939999
],
[
0.04946242,
0.07155028,
-0.13816715
],
[
0.05469539,
-0.08158593,
0.30981095
],
[
-0.27278416,
-0.28582647,
-0.17825916
],
[
0.04515944,
-0.10455545,
0.08464939
],
[
-0.2920779,
0.28764633,
-0.00060765
],
[
-0.2033922,
0.2986486,
-0.23743958
],
[
-0.3423587,
0.34590935,
0.125585
],
[
-0.04063555,
0.25466261,
-0.3623189
],
[
0.01388784,
0.10241511,
-0.09923097
],
[
0.02428709,
-0.23407054,
0.12755508
],
[
-0.00037769,
0.37397881,
0.11488403
],
[
0.11100859,
-0.04044836,
0.18215269
],
[
0.60128454,
0.07047659,
-0.74374448
],
[
-0.16497371,
-0.44171791,
-0.11764218
],
[
0.17908495,
0.59551646,
0.1363731
],
[
-0.29162423,
0.20575178,
-0.67739748
],
[
-0.43117547,
0.10915485,
-0.28384279
],
[
-0.27088214,
0.10732281,
0.55966602
],
[
-0.34656867,
0.06906836,
-0.05448856
],
[
0.03467712,
-0.06566907,
-0.25568936
],
[
0.20899008,
-0.24322662,
0.08707385
],
[
-0.12173378,
0.03688256,
-0.32425759
],
[
-0.05614936,
-0.16441099,
-0.07008705
],
[
-0.07767865,
0.02071924,
-0.15069058
],
[
0.04650768,
0.19795879,
-0.10039376
],
[
-0.05340086,
0.03867711,
-0.22412949
],
[
0.34431698,
0.30030823,
0.08593807
],
[
-0.43400678,
-0.12758171,
0.30808609
],
[
0.39359543,
0.22474076,
0.00006375
],
[
-0.06208268,
-0.45815039,
-0.0089782
],
[
-0.02317063,
-0.38068098,
-0.14942127
],
[
0.20446839,
-0.20982468,
-0.32772204
],
[
-0.05334004,
-0.08305585,
-0.09747861
],
[
-0.42730496,
-0.04215116,
0.2676448
],
[
-0.24498332,
0.32323355,
-0.32301967
],
[
-0.69732759,
-0.30886544,
-0.72586653
],
[
-0.11209484,
0.35653601,
-0.09199084
],
[
0.36828458,
0.65750642,
0.02008995
],
[
0.23689561,
0.21089927,
0.01944428
],
[
-0.32221462,
0.13624326,
0.1544092
],
[
-0.27682455,
-0.12274064,
0.0432633
],
[
-0.22579682,
0.02417345,
0.12857185
],
[
-0.09588613,
0.02459338,
0.09927635
]
] |
[
[
-2.4939870699498564e-7,
5.655774094941567e-8,
-8.657399446000916e-8
],
[
5.655774094941567e-8,
-2.474676481410447e-7,
-5.993116964378191e-8
],
[
-8.657399446000916e-8,
-5.993116964378191e-8,
-1.427105345259276e-7
]
] | false
| null | null | null | null | null | 1.51415
| 0.4182
| null |
CO_1333367420267550505859819
|
13333674202675505058598190802979224644777147447527312132619691040866560068678352251620417978899068264980046530169339563357717553777088972872053586078825860
|
3080341112139951811978447113051088477970837134651240262544792319382896840176340901770229171888784561550959174152521314581176471759759068580996519785096850
|
[
[
23.367686159999998,
0,
0
],
[
0,
24.0136116,
0
],
[
0,
0,
23.613110580000004
]
] |
[
[
7.97233764,
15.9850042,
7.62591047
],
[
10.42645849,
12.2077818,
7.90406649
],
[
7.34276513,
7.46266224,
14.27142399
],
[
10.95992774,
15.07406102,
13.2461283
],
[
6.84343291,
13.4981286,
11.66945107
],
[
12.23496896,
8.39660002,
7.52103387
],
[
6.72543726,
17.18053888,
12.7056739
],
[
14.53690149,
7.56924973,
10.97564748
],
[
7.06769738,
14.92023715,
13.80151578
],
[
17.21474478,
13.5187771,
12.28061329
],
[
10.71675753,
10.12264144,
12.2209003
],
[
16.78671593,
16.05113198,
11.47852155
],
[
13.78652417,
14.82172113,
8.66306925
],
[
16.14415264,
16.10799247,
9.14017772
],
[
14.10827839,
11.0543855,
13.42653891
],
[
14.00631377,
16.06585204,
16.99205615
],
[
12.82513939,
18.37047729,
10.17782658
],
[
8.55396212,
9.15022604,
15.60693391
],
[
8.9072746,
13.77153169,
12.87624252
],
[
15.24632743,
9.03665436,
12.93515563
],
[
9.83816778,
11.48408081,
16.20402613
],
[
6.53963586,
12.1184204,
9.79511102
],
[
8.16437519,
15.55208134,
11.36044977
],
[
10.47094506,
9.69132157,
8.34315359
],
[
16.49708965,
9.26089685,
10.83315809
],
[
17.65072599,
9.24684765,
13.05438405
],
[
12.55200187,
10.66181311,
8.89940345
],
[
11.50427152,
5.58465507,
15.74814302
],
[
11.67366402,
15.114193,
5.11037591
],
[
6.85751834,
9.56487459,
9.9557703
],
[
9.25416592,
8.75026981,
10.57637388
],
[
13.08799084,
15.96049325,
13.10179912
],
[
14.45488573,
7.42057523,
7.1634505
],
[
9.13909447,
16.7477571,
13.19568744
],
[
16.18627822,
9.18256017,
7.05172177
],
[
8.40977806,
13.29967746,
15.23253381
],
[
9.20032649,
11.24155989,
13.95960896
],
[
10.5914635,
13.22906568,
14.52798716
],
[
16.95059967,
15.42021274,
13.90436402
],
[
13.26849134,
12.31254199,
7.40138272
],
[
12.81166835,
14.33279492,
11.26820161
],
[
14.43839287,
9.46766226,
17.03649172
],
[
10.74283399,
12.61740426,
12.17804134
],
[
12.38749315,
9.56020533,
18.61311058
],
[
12.23141535,
14.53084334,
17.88953098
],
[
13.48972376,
11.78324785,
5
],
[
9.12298049,
11.00711214,
6.39777243
],
[
11.87485065,
16.03897239,
9.26456527
],
[
14.41993257,
6.85191515,
13.388196
],
[
11.35397521,
16.71009724,
16.75861131
],
[
12.13951254,
15.09284181,
15.42769342
],
[
16.2705007,
11.18210947,
12.44051793
],
[
8.88753089,
9.01578738,
13.14450301
],
[
11.95454399,
7.91644694,
16.5991477
],
[
15.53232977,
18.14742822,
10.91336046
],
[
12.74742885,
6.76775825,
9.26365177
],
[
8.41250121,
10.91321743,
8.79314849
],
[
10.17160548,
9.45107552,
17.41986936
],
[
10.42683634,
6.23279696,
10.72190045
],
[
16.0640712,
7.92882672,
14.88924251
],
[
17.71968647,
14.15387349,
9.87051275
],
[
16.45717796,
12.0919171,
10.2202186
],
[
9.51157824,
16.7052232,
9.50283319
],
[
16.26489602,
12.20484738,
16.5259439
],
[
10.33692691,
16.27127779,
6.98163665
],
[
6.8172107,
9.86121953,
13.92984434
],
[
11.31176191,
16.90208505,
11.55090717
],
[
12.01331773,
12.78238469,
16.25010946
],
[
5.94120587,
13.24399806,
15.50336489
],
[
18.03366444,
11.60197074,
13.8111205
],
[
7.79173304,
7.0012403,
10.08955224
],
[
11.70437714,
13.1289292,
9.6091075
],
[
18.36768616,
11.27709624,
11.21841281
],
[
8.82925584,
12.94256745,
10.19071404
],
[
12.80986372,
16.36711212,
6.80970486
],
[
15.42059212,
14.30694192,
10.40912771
],
[
9.62309472,
14.45496577,
8.58961264
],
[
10.33982073,
7.28654408,
8.6496627
],
[
17.59819113,
12.14948132,
8.11585528
],
[
16.32434355,
14.74265059,
16.30316268
],
[
11.5183334,
18.08184596,
8.08381502
],
[
10.53600035,
18.92552307,
10.23652211
],
[
12.89501566,
8.97891069,
12.58444234
],
[
15.04225415,
14.78133163,
12.62817094
],
[
10.47204518,
18.84307771,
12.79016507
],
[
12.98401339,
5,
13.99090772
],
[
14.01486449,
12.47092279,
9.70352907
],
[
5.63192497,
15.4560525,
11.56070565
],
[
12.13429185,
10.36737593,
16.41405976
],
[
14.17115426,
8.83707999,
8.99111595
],
[
17.72762962,
9.97892283,
8.95812488
],
[
14.62083077,
12.73054789,
12.01786247
],
[
10.00585021,
14.17466102,
17.05577853
],
[
12.17107865,
7.25909221,
14.18308057
],
[
9.48563525,
15.50367653,
15.15011071
],
[
9.45480574,
18.05606488,
15.35974613
],
[
8.31829645,
8.53004113,
8.23884616
],
[
9.72120978,
7.04824176,
14.83336899
],
[
13.36399692,
11.76650359,
18.03345538
],
[
10.36832645,
14.71398439,
10.93737123
],
[
14.13306119,
16.40089549,
10.86027926
],
[
11.90614506,
8.75611023,
10.33141649
],
[
11.3799322,
12.75635191,
5.5816207
],
[
15.74333279,
12.96882898,
14.31209296
],
[
7.32218175,
17.01089467,
15.12283827
],
[
10.76970848,
7.82986449,
12.40154473
],
[
10.84109207,
9.2171072,
14.69105539
],
[
8.12232061,
19.0136116,
13.56490528
],
[
8.97666413,
16.50648269,
17.24541016
],
[
12.54341667,
11.52440319,
11.52765794
],
[
8.56149226,
18.15716843,
11.27538011
],
[
14.18575033,
13.6395083,
16.60749494
],
[
16.60183647,
7.202393,
12.28833575
],
[
8.20437972,
10.99929306,
11.64498269
],
[
12.60693562,
6.4080614,
11.76347132
],
[
15.59161961,
11.97940666,
6.33015912
],
[
7.27468871,
15.01037317,
16.46634661
],
[
14.18434985,
17.28681131,
8.51741662
],
[
6.974604,
12.18499473,
13.64476815
],
[
13.61273563,
17.43020255,
15.08420871
],
[
11.37210544,
17.19959808,
14.30104666
],
[
13.05995207,
13.34384825,
13.85886885
],
[
13.92132397,
6.8133502,
15.82682646
],
[
5,
13.47826979,
13.14357707
],
[
17.99010117,
13.62774458,
14.99640614
],
[
10.36275727,
11.09012972,
10.27726154
],
[
7.88194591,
13.028277,
7.66835257
],
[
7.06707377,
14.54703353,
9.4001939
],
[
6.91605452,
8.39695274,
12.00949694
],
[
11.77791421,
14.2731993,
7.43621668
],
[
14.12160948,
11.47963209,
15.65413037
],
[
16.30450256,
7.73793405,
9.01559918
],
[
5.8003911,
10.99586106,
11.88905074
],
[
13.91316066,
10.00535113,
6.71171908
],
[
9.495965,
14.10802265,
6.22811145
],
[
8.91043704,
18.47064151,
8.33488959
],
[
6.99684422,
17.00335948,
9.88021971
],
[
11.59437414,
10.48827563,
6.34269258
],
[
13.69937271,
9.08750046,
14.89550233
],
[
14.5485604,
15.17379307,
14.81674636
],
[
16.17201563,
10.36959464,
14.83854435
],
[
15.20931877,
15.74710048,
6.83897457
],
[
15.73491996,
13.64911769,
8.05354098
],
[
10.70983803,
5.49513169,
13.23268825
],
[
8.01664331,
12.88173628,
17.58311304
],
[
15.28344531,
17.17692401,
13.18260243
],
[
8.6827316,
6.67303517,
12.35971497
],
[
14.38456982,
10.27798268,
10.95277367
],
[
15.44709148,
10.8740984,
8.55858948
],
[
13.14941333,
18.25664467,
12.62064016
],
[
11.85421026,
11.16711134,
14.13620634
],
[
13.77495811,
14.04359854,
5.94260804
],
[
5.13708536,
15.62489847,
14.46886752
],
[
7.36062912,
11.20304665,
15.93205671
],
[
10.99013637,
11.85398838,
18.26116605
],
[
15.99698635,
17.02346006,
15.54645006
]
] |
[
true,
true,
true
] |
Fe156
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 156
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__153"
] | null |
data/MD/3987/MD_1302769253746851070563987.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.5292229127867123, "binding_energy_Finnis-Sinclair": -3.651396895187717, "binding_energy_GAP_Dragoni": 0.7099420855947756, "binding_energy_our_GAP": -3.985114600613774, "energy_EAM_Mendelev": -550.5587743947272, "energy_Finnis-Sinclair": -569.6179156492839, "energy_GAP_Dragoni": -539771.9813792795, "energy_our_GAP": -1164.6781908447274, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.897, 2.478, 2.858, 2.058, 2.205, 2.626, 2.711, 2.631, 2.434, 2.737, 1.584, 2.728, 2.466, 2.73, 1.727, 2.831, 2.681, 2.637, 2.247, 2.191, 2.435, 2.764, 2.437, 2.302, 2.469, 2.862, 2.448, 2.878, 2.885, 2.762, 2.634, 2.212, 2.949, 2.521, 2.874, 2.151, 2.49, 1.766, 2.634, 2.42, 2.582, 2.924, 2.22, 2.918, 2.855, 2.862, 2.964, 2.596, 2.519, 2.779, 2.424, 2.175, 2.186, 2.716, 2.864, 2.818, 2.393, 2.825, 2.757, 2.925, 2.905, 2.314, 2.388, 2.882, 2.665, 2.654, 2.59, 2.276, 2.878, 2.774, 2.85, 2.245, 2.961, 2.402, 2.582, 2.041, 2.318, 2.753, 2.855, 2.734, 2.786, 2.763, 2.443, 1.778, 2.807, 2.868, 2.237, 2.831, 2.271, 2.329, 2.822, 1.562, 2.64, 2.228, 2.398, 2.771, 2.825, 2.752, 2.825, 2.253, 2.44, 2.7, 2.637, 2.605, 2.76, 2.124, 2.388, 2.896, 2.863, 2.271, 2.649, 2.415, 2.891, 2.71, 2.593, 2.905, 2.71, 2.679, 2.229, 2.757, 2.343, 2.693, 2.89, 2.916, 2.821, 1.996, 2.736, 2.699, 2.719, 2.315, 2.253, 2.911, 2.84, 2.596, 2.795, 2.907, 2.82, 2.682, 2.463, 2.194, 2.624, 2.871, 2.542, 2.82, 2.919, 2.592, 2.657, 2.421, 2.478, 2.799, 2.102, 2.68, 2.927, 2.702, 2.899, 2.853], "hash": "13027692537468510705639872283391625680654642746195210271659509565222290948013096407913576365290515078619456416406297825325358955863337147965200059056435226", "id": "MD_1302769253746851070563987"}
|
PO_4544655754305047514112039
|
4544655754305047514112039869020499265586448804461102174318833688555634565445082219619229270938773062367580289226256672803186943985242982821294968874710846
| 2025-04-16T20:58:52
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -589.805853
|
[
[
0.09364851,
0.18134316,
0.17892469
],
[
-0.17590252,
0.13114792,
-0.1340956
],
[
-0.02196198,
0.63082584,
-0.93076958
],
[
0.17003088,
0.06639481,
0.17720403
],
[
-0.1250559,
0.28419177,
0.12206301
],
[
-0.08293454,
0.13553461,
-0.33240938
],
[
0.00405666,
0.26763042,
-0.23976688
],
[
-0.16378611,
0.03733386,
0.02014791
],
[
-0.15875166,
-0.16076735,
-0.23571196
],
[
0.06102249,
-0.03048209,
-0.2273615
],
[
-0.06235417,
-0.03591269,
0.30061162
],
[
0.18858397,
-0.01596818,
-0.00062225
],
[
0.37454884,
0.1943541,
-0.08554532
],
[
0.20159793,
-0.0181064,
0.2813009
],
[
0.2339579,
0.27062433,
-0.08400539
],
[
-0.05658156,
0.18261252,
0.22539579
],
[
-0.09607143,
-0.02480281,
-0.3437279
],
[
-0.15257112,
-0.38099805,
0.28719685
],
[
0.07365886,
-0.1869882,
-0.26903205
],
[
-0.07869467,
-0.058983,
-0.09888857
],
[
0.05681317,
-0.00472457,
-0.02514133
],
[
0.12661682,
-0.31898869,
-0.47145579
],
[
-0.12611054,
-0.25942515,
-0.11567245
],
[
0.18179933,
-0.14144257,
-0.19993464
],
[
0.23539629,
-0.1445652,
-0.43594751
],
[
-0.00901535,
-0.36590802,
0.3235168
],
[
-0.18679376,
0.08729445,
0.20489686
],
[
0.09991862,
-0.20869311,
0.20015668
],
[
-0.1040441,
-0.0693024,
-0.15859266
],
[
-0.34372943,
-0.24026152,
-0.07858674
],
[
0.2372807,
-0.20126724,
-0.02127606
],
[
0.44476059,
0.02623153,
0.12362461
],
[
-0.00480435,
-0.00009178,
-0.05451854
],
[
0.21296417,
-0.05941728,
-0.01987537
],
[
0.33664882,
0.25112065,
0.06977393
],
[
0.24894732,
-0.06942772,
0.06222994
],
[
0.13552803,
-0.11020785,
0.04666174
],
[
0.18459383,
0.10729813,
0.03776463
],
[
-0.52434128,
-0.16342966,
-0.01610391
],
[
-0.18263072,
-0.00015717,
0.07596616
],
[
0.15817317,
-0.19769763,
0.08723233
],
[
-0.32453371,
-0.30965665,
0.30030199
],
[
0.1731549,
0.18093571,
0.31458647
],
[
-0.11051159,
0.1131081,
0.13095771
],
[
0.33375601,
-0.30207099,
0.21883255
],
[
-0.2085458,
0.11076512,
0.25909852
],
[
0.35620395,
-0.22926428,
0.18752706
],
[
-0.19856515,
0.2496978,
0.02711886
],
[
-0.20448012,
0.22489172,
-0.14204866
],
[
-0.04829638,
0.03290087,
0.06318925
],
[
-0.36181809,
-0.1180983,
0.07803076
],
[
-0.47481682,
0.12670693,
-0.15715279
],
[
0.41941528,
-0.1880187,
-0.08557225
],
[
0.18029359,
-0.05124996,
0.06569281
],
[
-0.02946192,
-0.07295776,
0.09374926
],
[
0.10467891,
0.27968505,
0.78730206
],
[
-0.4698328,
-0.71535815,
0.43461882
],
[
0.103398,
0.07139555,
0.05548741
],
[
-0.0265453,
0.05885151,
-0.08031406
],
[
0.03424941,
0.47936444,
-0.47920956
],
[
-0.13254801,
-0.37109084,
-0.04953917
],
[
0.05364994,
0.09250228,
0.46508927
],
[
0.06628868,
-0.1086765,
0.20974263
],
[
-0.17840717,
-0.1498797,
-0.00833525
],
[
-0.07784561,
0.12543018,
-0.1039597
],
[
-0.08502967,
-0.05942448,
-0.01065286
],
[
-0.02357773,
0.18482998,
0.03571008
],
[
0.10355389,
-0.01545517,
-0.30165617
],
[
-0.19912254,
-0.33483126,
-0.27037399
],
[
-0.32413365,
0.03840387,
-0.31008183
],
[
0.05872758,
0.14161206,
-0.02653176
],
[
0.24284117,
0.34152406,
-0.25782449
],
[
0.10829498,
0.14396335,
0.45955192
],
[
0.07872608,
0.13783976,
0.0421059
],
[
-0.23588539,
-0.0363569,
0.09431324
],
[
-0.57434403,
0.09832327,
-0.19273546
],
[
0.2161369,
0.4701614,
-0.12266619
],
[
0.18337778,
0.12247521,
0.07948548
],
[
0.05939747,
-0.10382605,
0.11119944
],
[
0.1309642,
0.1409397,
-0.06188298
],
[
-0.12321897,
-0.18601396,
-0.09878146
]
] |
[
[
-1.4687868230941813e-7,
-1.3832978588769113e-8,
-1.157235607613007e-8
],
[
-1.3832978588769113e-8,
-1.379241792655921e-7,
-7.698679993637078e-8
],
[
-1.157235607613007e-8,
-7.698679993637078e-8,
-8.411977793783086e-8
]
] | false
| null | null | null | null | null | 1.124614
| 0.34396
| null |
CO_1039005097982637174358626
|
10390050979826371743586261976194376121012447385871926240189153991527606090801386372592664588842558113186501305232450573973863664357375401396835854739582227
|
10631560951797226209076761056658995769222826404738128193779056650471120971188989418938580072645832731492230960361371746894403704134776181656647873603588410
|
[
[
19.539530579999997,
0,
0
],
[
0,
20.113871690000003,
0
],
[
0,
0,
20.12792384
]
] |
[
[
10.02006306,
7.19919146,
5.69083229
],
[
12.12288658,
14.60899344,
11.62752923
],
[
10.86564648,
8.87434515,
9.19079572
],
[
12.12632567,
11.00658406,
9.60417986
],
[
9.6607875,
6.70710616,
13.56319289
],
[
12.68482251,
7.33739503,
5.20607049
],
[
9.68065356,
14.56661346,
11.7214681
],
[
5.17637454,
10.73301166,
8.07038529
],
[
10.9451614,
12.9153944,
13.09072581
],
[
10.43525269,
5,
11.98146769
],
[
10.97253144,
12.79053389,
10.46399606
],
[
5,
12.83422147,
9.81989972
],
[
14.09074888,
10.17289767,
11.42503899
],
[
13.11832121,
11.80595528,
13.69515072
],
[
14.52216898,
11.52659873,
9.45731872
],
[
11.72471998,
8.24244466,
7.03910268
],
[
5.33216492,
10.44844823,
10.64091761
],
[
10.21232199,
6.75465766,
8.15683893
],
[
7.57594732,
12.38390413,
5.1679302
],
[
6.48173937,
8.76053789,
6.51462257
],
[
14.28845354,
7.62199262,
12.36371333
],
[
8.00886684,
6.2752412,
11.74912805
],
[
7.9208645,
7.00329034,
7.56592781
],
[
13.25421423,
9.84403281,
6.10836789
],
[
12.07570242,
6.92323929,
13.23350583
],
[
12.4314785,
7.21314807,
9.0678926
],
[
9.55762294,
12.27894203,
14.97582299
],
[
14.53953058,
7.79069135,
9.95948694
],
[
9.00360182,
13.88706236,
9.49881053
],
[
8.97474113,
5.49123451,
9.7157143
],
[
13.25324205,
11.93980915,
7.46333024
],
[
12.81065015,
6.0319569,
11.11297125
],
[
12.07479564,
14.41970713,
6.85861101
],
[
12.95051201,
13.56273748,
9.2280781
],
[
14.08287943,
7.4230003,
7.17694238
],
[
9.16303718,
8.98330718,
7.14928783
],
[
9.55448767,
11.32344791,
6.03636264
],
[
13.30536065,
12.55307399,
11.39530712
],
[
10.08252928,
9.97980812,
10.89141388
],
[
5.95233946,
12.79925097,
7.09240861
],
[
13.83380276,
5.48221675,
8.63696581
],
[
8.64081646,
8.50157742,
12.15740903
],
[
8.26203844,
13.31169026,
13.24275792
],
[
6.57436795,
11.91367832,
12.11230908
],
[
11.25875191,
10.51696971,
7.42015744
],
[
6.89469396,
14.48695487,
8.49782846
],
[
8.62195576,
8.05070753,
9.70541231
],
[
7.08552012,
13.97905007,
10.97628917
],
[
8.44526644,
12.89090508,
7.46547757
],
[
8.12498236,
9.69545205,
5
],
[
7.46177679,
10.79443408,
7.16165129
],
[
6.80144959,
9.15147713,
8.86438731
],
[
7.00262994,
11.99611616,
9.37623721
],
[
9.45827795,
15.11387169,
7.45959411
],
[
13.0469658,
9.31803578,
13.55241696
],
[
11.72289358,
10.89422528,
12.05723695
],
[
10.87374779,
12.89333974,
7.91348321
],
[
6.68601994,
6.51432552,
9.53789491
],
[
9.87126445,
13.7052508,
5.5940735
],
[
10.51154599,
7.04560263,
10.98900081
],
[
12.11135025,
5.78702897,
6.9558032
],
[
6.63741397,
9.68091514,
13.04502425
],
[
11.12484955,
8.17483587,
15.12792384
],
[
7.23351583,
7.43741645,
13.77349564
],
[
11.15461422,
10.56641917,
14.57366085
],
[
7.33690287,
11.38355054,
14.58090374
],
[
11.10476697,
15.04464762,
9.38120984
],
[
9.07099529,
10.82980405,
13.07021435
],
[
12.44247101,
8.64699166,
11.10512992
],
[
10.95075418,
9.48973605,
5.14832322
],
[
7.69800326,
10.16065576,
10.83078967
],
[
11.79134152,
12.06035259,
5.59802347
],
[
10.75574485,
8.84045232,
12.87916376
],
[
8.86158846,
9.07759202,
14.61826785
],
[
11.44348652,
5.01434235,
9.41886953
],
[
13.53740802,
9.45188538,
8.57146496
],
[
9.27651933,
10.97506612,
8.89318745
],
[
8.84013694,
12.23407006,
11.19172611
],
[
5.73326401,
10.87817677,
5.50082748
],
[
7.42308038,
14.59169772,
6.08606012
],
[
6.38243161,
8.13363601,
11.23495182
]
] |
[
true,
true,
true
] |
Fe81
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 81
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__78"
] | null |
data/MD/3186/MD_9887956115958845210723186.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.4228592142776164, "binding_energy_Finnis-Sinclair": -3.5446644044654123, "binding_energy_GAP_Dragoni": 0.8854132800738626, "binding_energy_our_GAP": -3.826653795952126, "energy_EAM_Mendelev": -277.2515963564869, "energy_Finnis-Sinclair": -287.1178167616984, "energy_GAP_Dragoni": -280252.00793402694, "energy_our_GAP": -591.9014277610149, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.956, 2.851, 1.831, 2.451, 2.73, 2.863, 2.796, 2.856, 2.688, 2.875, 2.352, 2.914, 2.776, 2.87, 2.843, 2.113, 2.804, 2.386, 2.781, 2.791, 2.836, 2.725, 2.753, 2.884, 2.731, 2.128, 2.832, 2.874, 2.28, 2.809, 2.642, 2.768, 2.901, 2.697, 2.885, 2.581, 2.332, 2.611, 1.563, 2.763, 2.843, 2.13, 2.718, 2.668, 2.306, 2.811, 2.52, 2.802, 2.337, 2.931, 2.361, 2.47, 2.417, 2.838, 2.741, 2.222, 2.441, 2.862, 2.848, 2.575, 2.841, 2.683, 2.875, 2.85, 2.699, 2.863, 2.762, 2.49, 2.438, 2.869, 2.196, 2.826, 2.206, 2.799, 2.854, 2.582, 2.512, 2.347, 2.875, 2.865, 2.704], "hash": "9887956115958845210723186009971828601336667689064624038070612054913106546674095415402760277388692432305382110681243739726165918413694006265769078633574760", "id": "MD_9887956115958845210723186"}
|
PO_4565544518536616854766244
|
4565544518536616854766244064045617047037171101054121547526165795231257764757919066939253484977085186951993037290172958421007886728840887688997916829471276
| 2025-04-16T18:30:32
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,457.991552
|
[
[
-0.06524221,
0.04033318,
0.16067333
],
[
-0.2048644,
0.32207473,
-0.42461094
],
[
0.12909415,
-0.10785899,
0.01946105
],
[
-0.04067195,
-0.09045124,
0.01471403
],
[
0.16421274,
0.10977603,
0.1901991
],
[
0.28634133,
0.30735993,
-0.13196009
],
[
0.46894677,
-0.0303832,
0.2843777
],
[
-0.01569785,
0.43971418,
0.16105987
],
[
0.41638988,
-0.18253741,
0.00171
],
[
0.51450861,
0.19052246,
-0.16127972
],
[
-0.2003466,
0.32427824,
-0.20739987
],
[
-0.18709044,
-0.36620541,
0.35080324
],
[
0.08757251,
-0.18162015,
0.3947964
],
[
0.13301617,
-0.02214557,
0.2928592
],
[
-0.03338163,
0.70751026,
0.47755536
],
[
0.01611624,
0.26270015,
-0.04022079
],
[
0.03879839,
-0.27766589,
0.06273869
],
[
0.12567278,
-0.03406544,
0.38252195
],
[
0.4606097,
-0.18290273,
-0.09244003
],
[
0.04013575,
-0.06941252,
0.28831822
],
[
0.00621225,
0.27212134,
0.39873558
],
[
-0.23683418,
0.08826889,
-0.51692721
],
[
-0.5910745,
0.24535308,
-0.25887603
],
[
-0.435785,
0.06591039,
0.11184281
],
[
-0.18539134,
-0.19510869,
-0.19127882
],
[
-0.19668355,
-0.23424287,
0.15096378
],
[
0.00404278,
0.02589189,
0.25729755
],
[
-0.51807488,
-0.01943678,
0.09887888
],
[
0.27474622,
0.1024146,
0.06995196
],
[
0.66119924,
-0.52897098,
-0.83753817
],
[
0.41771629,
-0.1595311,
-0.04861994
],
[
-0.14177962,
-0.14219807,
0.203326
],
[
-0.53025133,
0.19812572,
-0.01191317
],
[
0.12752329,
-0.27246963,
0.01631162
],
[
0.23734081,
-0.13112902,
-0.16546575
],
[
0.34908981,
0.17101411,
-0.03028108
],
[
-0.39160986,
0.12646115,
-0.37555587
],
[
-0.46661285,
-0.23281642,
0.26596524
],
[
0.11696607,
-0.20232333,
0.14516275
],
[
0.03865763,
-0.06742199,
0.65899412
],
[
-0.322674,
-0.05214105,
0.85360543
],
[
0.04492832,
-0.06807711,
-0.07323766
],
[
0.17034658,
-0.16485493,
0.12923716
],
[
-0.18374027,
-0.06407504,
0.2549231
],
[
-0.08349587,
0.13580763,
0.21863988
],
[
0.03512778,
-0.49578302,
0.11609287
],
[
0.01294513,
0.03382389,
-0.22371532
],
[
-0.27996639,
0.01355896,
0.08682811
],
[
0.09546224,
-0.15300075,
-0.0398792
],
[
0.37514198,
-0.15575355,
-0.34445891
],
[
0.10820403,
0.23555278,
0.0170981
],
[
0.15967998,
0.35612288,
-0.33507131
],
[
0.06376636,
-0.02971006,
-0.13945547
],
[
-0.4155853,
0.07818521,
0.25148243
],
[
0.12995609,
-0.03913282,
0.21734713
],
[
-0.15199513,
-0.14672813,
0.17591707
],
[
0.09356883,
0.12053904,
-0.47409353
],
[
0.05127646,
0.25595854,
0.28224821
],
[
-0.36199491,
0.485446,
0.01080806
],
[
0.28622886,
0.10707789,
-0.25599723
],
[
-0.14205319,
-0.41675053,
-0.06277006
],
[
-0.14445385,
0.07299352,
0.43765772
],
[
0.03020215,
0.13183615,
0.10585563
],
[
0.2971888,
0.13340185,
-0.12391207
],
[
-0.36748249,
0.22745708,
-0.22252227
],
[
0.13897979,
-0.09388925,
-0.3828031
],
[
-0.16526792,
0.00164501,
-0.73419487
],
[
-0.20694343,
-0.22898745,
0.08948658
],
[
0.02201881,
-0.14612761,
-0.11509573
],
[
-0.30380184,
-0.25177361,
-0.08712531
],
[
0.24000961,
0.25515228,
-0.13492703
],
[
0.11570528,
0.13239831,
-0.22069656
],
[
-0.1385311,
-0.0982369,
-0.07480211
],
[
-0.20993334,
0.11836489,
-0.25628452
],
[
-0.10581593,
0.0768466,
0.23260158
],
[
0.18606501,
-0.24834642,
-0.36656589
],
[
-0.03970267,
0.04962376,
-0.15777503
],
[
-0.25275404,
-0.35636349,
0.11423824
],
[
0.08309286,
0.10234956,
0.08404103
],
[
-0.2383437,
0.09838087,
-0.35008276
],
[
0.20987959,
0.0313489,
0.02557577
],
[
0.06662118,
-0.02431311,
-0.03899762
],
[
-0.39698482,
-0.15954189,
-0.1025078
],
[
0.28219638,
-0.2254847,
0.27029707
],
[
0.35047943,
0.28505858,
-0.09038627
],
[
-0.5375751,
0.2648303,
-0.13376165
],
[
0.40414376,
-0.5186262,
-0.29816628
],
[
0.12386161,
0.08914619,
0.12876124
],
[
-0.05813658,
0.09292892,
0.38013687
],
[
-0.18975247,
-0.1494573,
-0.53516982
],
[
-0.11409505,
-0.36064418,
-0.02727308
],
[
-0.07263212,
0.19367937,
0.49926491
],
[
0.16853507,
-0.12845899,
-0.16633268
],
[
0.10501689,
0.18323814,
0.25496986
],
[
-0.14568962,
-0.07794578,
0.22142451
],
[
0.04567443,
0.3134157,
0.03024921
],
[
-0.15205614,
0.09231986,
-0.08253409
],
[
-0.08936437,
0.17013459,
0.16931968
],
[
0.03463555,
-0.16816632,
-0.37569983
],
[
0.09810637,
0.29945823,
0.08972664
],
[
0.01515186,
0.18167527,
0.03716467
],
[
0.36941638,
0.23521675,
0.08348699
],
[
0.05787744,
-0.11874133,
-0.19871766
],
[
-0.18440324,
-0.03686535,
0.20448808
],
[
0.18156221,
0.00612898,
0.34544244
],
[
-0.17570062,
0.57122674,
-0.35502676
],
[
0.13083512,
0.44091184,
-0.34145019
],
[
0.13344738,
-0.00218061,
-0.28924505
],
[
0.2056243,
0.27804537,
-0.22689153
],
[
-0.20208359,
0.26215311,
-0.10425784
],
[
0.17715063,
0.17773215,
0.25964683
],
[
-0.29561823,
0.00459131,
0.10852799
],
[
0.25064636,
0.19400445,
0.33594294
],
[
-0.15948315,
-0.20496397,
-0.14637636
],
[
0.2087808,
-0.09722993,
-0.05006118
],
[
0.10545485,
-0.16359152,
0.06151271
],
[
-0.19272651,
0.06411122,
0.23467423
],
[
-0.06102582,
-0.13737728,
-0.11091519
],
[
-0.25811303,
0.21120322,
0.11512794
],
[
0.29641504,
0.15835652,
-0.38247697
],
[
-0.05421653,
-0.23015907,
0.11510741
],
[
-0.019362,
-0.32203032,
-0.05478126
],
[
-0.08077071,
0.10746843,
-1.0014987
],
[
-0.07413016,
0.09001818,
0.01200095
],
[
0.26654998,
0.41064259,
-0.42102863
],
[
-0.02470781,
-0.09724802,
0.29981397
],
[
-0.15686915,
0.00534548,
0.09831537
],
[
-0.2414255,
-0.45576979,
-0.02933586
],
[
-0.42178954,
0.04009763,
0.27211529
],
[
0.3560093,
0.19520894,
0.12651411
],
[
0.18492185,
0.0694476,
0.31184122
],
[
0.14680337,
-0.01878507,
-0.16139514
],
[
0.37994656,
-0.34065632,
-0.5281207
],
[
-0.12519081,
0.19647886,
0.02325982
],
[
0.17465531,
-0.08505586,
-0.20221368
],
[
0.3247381,
0.09141319,
-0.00122727
],
[
-0.05201128,
-0.08926846,
0.37769254
],
[
0.82513503,
-0.14876199,
-0.12101983
],
[
-0.49860564,
-0.28805556,
0.00720789
],
[
-0.11494527,
-0.03434463,
-0.1849379
],
[
-0.00302094,
0.08282126,
-0.03062228
],
[
0.10711694,
0.10651018,
0.23992867
],
[
0.13281569,
0.03234356,
-0.1826816
],
[
0.19706735,
-0.30990884,
-0.21195588
],
[
-0.23239905,
-0.20350346,
0.13380148
],
[
0.11454214,
-0.03381795,
-0.0767166
],
[
0.58449533,
-0.31582084,
0.09163892
],
[
0.15306277,
-0.00206779,
-0.36496048
],
[
0.17990395,
0.06750233,
0.00953298
],
[
0.13702772,
0.56288846,
-0.35419212
],
[
-0.29618024,
-0.24246868,
0.00283153
],
[
0.39347594,
0.60898382,
0.33199167
],
[
-0.44790437,
0.85838222,
0.16447222
],
[
-0.49195412,
-0.13456319,
-0.00059995
],
[
-0.11585118,
-0.35159977,
-0.05042443
],
[
0.07808236,
-0.28759127,
-0.38068522
],
[
-0.34000634,
0.10825227,
0.10548061
],
[
0.16856856,
0.37886171,
-0.21299761
],
[
-0.47539415,
-0.06934196,
0.37164667
],
[
0.30329464,
-0.18914241,
-0.07644462
],
[
-0.20030117,
0.05587643,
0.49223541
],
[
0.14436012,
0.44588299,
-0.00101733
],
[
-0.11273871,
0.1676421,
0.32176263
],
[
-0.01996322,
-0.07351023,
0.00864784
],
[
-0.13046615,
0.05902104,
-0.32745986
],
[
0.21783929,
-0.25610232,
-0.05841283
],
[
0.16620907,
-0.03679791,
0.15161473
],
[
0.05725233,
-0.44253348,
-0.38886193
],
[
-0.45989096,
0.40127476,
-0.12540636
],
[
0.25034728,
0.28988895,
0.65628133
],
[
-0.32046013,
-0.119865,
-0.11010514
],
[
0.11851555,
-0.28894673,
-0.09103771
],
[
-0.37157771,
0.03325689,
-0.01704221
],
[
-0.33072471,
-0.22445429,
-0.30291443
],
[
-0.28896004,
-0.27462373,
-0.0845441
],
[
-0.3320105,
0.03468582,
0.29448935
],
[
0.12299936,
0.14500377,
0.37917722
],
[
-0.17170656,
-0.06366831,
-0.13118714
],
[
-0.00212081,
-0.32610038,
-0.2873671
],
[
0.17915853,
0.12741754,
0.31357169
],
[
-0.12483109,
0.09724751,
-0.17878437
],
[
0.02032927,
0.04913843,
0.28070206
],
[
0.21967291,
-0.04849367,
0.44997805
],
[
0.17804642,
-0.16785748,
0.0707283
],
[
0.06737261,
0.04573057,
-0.22505337
],
[
0.09795411,
-0.29834374,
0.22755721
],
[
0.34449183,
-0.25838831,
-0.17698227
],
[
-0.40866512,
-0.27685637,
-0.46519786
],
[
0.17529023,
-0.02331968,
0.09406493
],
[
-0.17097211,
-0.1531023,
0.45749798
],
[
-0.18358139,
-0.1340236,
-0.3004223
],
[
-0.03296406,
-0.11737356,
0.36740024
],
[
-0.24994741,
-0.11037439,
-0.21624985
],
[
0.33533292,
-0.51030688,
0.30476347
],
[
0.2402829,
-0.01878103,
-0.09676593
]
] |
[
[
-3.0523360348000784e-7,
-3.936143507017879e-8,
-4.2886006945591523e-8
],
[
-3.936143507017879e-8,
-2.288939205917626e-7,
3.415823425590969e-8
],
[
-4.2886006945591523e-8,
3.415823425590969e-8,
-2.312562817330992e-7
]
] | false
| null | null | null | null | null | 1.190993
| 0.40134
| null |
CO_8348797683746567468063308
|
8348797683746567468063308301881999527311275473147300994573463485992200672795336895141759225771408017061199315123074905690227787336261590096505818504201030
|
11791804332640459238471060489349038150294322344990090150905091577420381514057730102023028117945095543844009862900763965931567694745935627816977755835327419
|
[
[
24.37873149,
0,
0
],
[
0,
25.204135320000002,
0
],
[
0,
0,
26.455050309999997
]
] |
[
[
6.91663466,
16.50915993,
18.51289759
],
[
7.01814682,
18.86283596,
12.97286796
],
[
15.82962205,
7.55341092,
12.60305219
],
[
12.6070139,
15.90819132,
13.97637043
],
[
8.69113703,
11.23875251,
16.12073154
],
[
8.00621321,
14.8818898,
12.50081003
],
[
15.71365291,
9.77963866,
14.58290618
],
[
11.89598701,
10.17639725,
13.56574818
],
[
9.67676377,
13.21462603,
11.93960598
],
[
9.59592498,
9.0308844,
12.43813965
],
[
12.63964489,
14.66840422,
20.13748132
],
[
8.80320604,
11.17571244,
10.75838461
],
[
18.79022756,
13.69923611,
12.76448748
],
[
14.95189512,
12.20810717,
11.36505135
],
[
11.54852025,
14.82137934,
11.72039864
],
[
14.6659161,
18.79432111,
15.94844418
],
[
11.81970306,
15.11826358,
16.0404115
],
[
13.14565458,
13.76514242,
8.03981393
],
[
11.92284622,
8.65435484,
11.60019334
],
[
14.67036194,
6.02858262,
10.59585058
],
[
7.93536866,
13.32957251,
10.22886419
],
[
11.18150208,
18.16972482,
8.66454888
],
[
16.19517434,
13.5511616,
13.48141128
],
[
8.04343357,
10.98293873,
6.69026986
],
[
19.37873149,
11.10566765,
13.7257631
],
[
12.40433815,
6.97404057,
9.76400358
],
[
6.55401125,
15.80668119,
16.19879803
],
[
7.98257497,
10.44907893,
13.78610183
],
[
12.51723632,
17.15112538,
20.39577729
],
[
8.50062429,
13.11063303,
14.29473319
],
[
12.29385481,
20.20413532,
16.69221966
],
[
11.48896278,
5.3866508,
13.73834191
],
[
17.20086796,
11.39105116,
13.08307745
],
[
6.37692271,
14.44327878,
14.14349393
],
[
14.07479482,
16.3079928,
15.91526741
],
[
13.06397117,
6.63747527,
15.25562931
],
[
14.86504929,
7.65052452,
8.77936204
],
[
6.68804145,
11.77313551,
17.54079261
],
[
8.60496101,
14.8577584,
19.88099693
],
[
14.14883265,
8.32512736,
10.93391137
],
[
13.22697864,
13.9029778,
10.43109069
],
[
19.08543855,
11.86888447,
11.29732645
],
[
14.93658307,
13.17195377,
6.3471517
],
[
11.11168203,
17.62296567,
10.98426103
],
[
15.49583346,
17.14445624,
11.13741731
],
[
10.84852,
13.40231717,
9.75396552
],
[
18.04080437,
12.77076076,
9.02413738
],
[
10.13317785,
6.13331936,
9.53582851
],
[
16.34784871,
11.50712226,
7.62400509
],
[
6.67891847,
13.23864381,
8.37066674
],
[
12.83189295,
10.12419667,
17.86051397
],
[
9.10907136,
17.14228416,
9.14166773
],
[
12.34301623,
18.00480576,
15.89703767
],
[
14.37839639,
17.84918068,
13.74208754
],
[
8.19334166,
17.35459167,
11.44901337
],
[
7.44907764,
8.16921555,
13.390799
],
[
12.37389356,
12.63153633,
16.92612376
],
[
10.46537609,
13.09234774,
20.23292164
],
[
7.32610933,
12.28974367,
12.48893377
],
[
12.51954647,
12.27169202,
5.89494907
],
[
10.75898451,
9.13903889,
19.37137192
],
[
9.52092022,
15.36429594,
10.64504187
],
[
7.40798808,
9.36089631,
15.87942387
],
[
10.78456705,
19.93603637,
14.67746431
],
[
7.17177087,
15.6387773,
10.04140898
],
[
7.65315956,
17.02514118,
14.14734393
],
[
13.37381864,
10.40782828,
11.70267513
],
[
11.96247709,
10.77668018,
20.53873754
],
[
10.26748504,
11.64604616,
6.13314763
],
[
16.01398278,
14.55952156,
16.07007658
],
[
10.0020571,
19.20023207,
16.83460409
],
[
15.79220708,
10.36865413,
17.27921216
],
[
10.0919444,
8.49901082,
10.12634086
],
[
11.87128687,
18.02368645,
13.34883876
],
[
15.35753441,
13.11563913,
9.10032342
],
[
13.91750194,
13.8338909,
15.35792721
],
[
10.56121792,
16.29016381,
19.45980484
],
[
8.40127515,
10.25724152,
18.34728463
],
[
15.63202885,
16.57300851,
17.62831282
],
[
10.75469875,
13.76198024,
5
],
[
16.55279145,
8.25677251,
10.39918342
],
[
14.40607397,
10.6530047,
19.65770919
],
[
13.62337228,
13.96259798,
12.97686742
],
[
14.60528342,
16.05103387,
19.69824125
],
[
16.764942,
17.6420315,
13.15313649
],
[
8.69071004,
13.50795765,
6.33684953
],
[
10.04057067,
17.60757884,
14.94533576
],
[
17.34933535,
12.61839804,
17.18535977
],
[
14.93997672,
8.47430525,
18.53088344
],
[
7.27661337,
9.54180573,
11.34551946
],
[
15.70124313,
9.89838237,
12.06319161
],
[
9.84481781,
10.08673511,
8.26720692
],
[
16.86851359,
9.27104408,
8.31436973
],
[
10.12218394,
8.96435082,
17.1276005
],
[
9.45592119,
19.24856179,
10.45083807
],
[
11.39703116,
19.90585601,
12.00845696
],
[
6.1310674,
16.35275608,
12.40725265
],
[
12.54281095,
9.38269741,
9.096412
],
[
15.09644115,
15.36512321,
7.31557814
],
[
13.55146582,
18.81152212,
11.63736424
],
[
13.12270846,
19.89207948,
14.15633295
],
[
10.01876415,
11.50160251,
13.53449127
],
[
12.88875716,
7.54967882,
7.38553353
],
[
12.48161781,
7.64414458,
17.73374113
],
[
9.63647711,
8.99609015,
14.83243571
],
[
13.08692089,
11.73475712,
9.86924445
],
[
8.84439956,
12.78483676,
18.30053718
],
[
9.41617916,
18.81278763,
12.90304144
],
[
10.67483806,
11.32619372,
18.22909894
],
[
14.92779464,
10.1878332,
9.52837488
],
[
13.88308635,
11.38926741,
7.62139511
],
[
7.53926315,
12.51179295,
20.0782108
],
[
8.75884119,
15.27972558,
17.58463792
],
[
5,
12.69430736,
13.20291673
],
[
12.16944796,
5,
11.09019061
],
[
16.34963151,
14.38400622,
18.55426675
],
[
8.31282387,
7.20782882,
11.25418263
],
[
12.11509787,
8.90467789,
15.69945602
],
[
12.17270707,
12.48543071,
14.49341642
],
[
6.34868756,
11.82719877,
15.06746304
],
[
13.28216761,
16.37834591,
11.65738106
],
[
14.32149117,
8.67504583,
16.25465271
],
[
15.22761406,
14.70427105,
11.44722238
],
[
12.83711363,
16.38928062,
7.43156281
],
[
15.66710885,
17.28537804,
8.74308859
],
[
9.40369348,
11.00893566,
20.35557822
],
[
13.64908037,
10.90776005,
15.63573696
],
[
8.14017398,
17.58930135,
16.51646037
],
[
5.92230474,
14.08518141,
11.42554131
],
[
14.19855128,
15.6208145,
9.41896415
],
[
17.024019,
10.93543346,
10.18278627
],
[
10.36662553,
16.32649543,
7.10046895
],
[
15.78675186,
12.13710661,
15.43389208
],
[
9.18875974,
12.37531299,
8.36040326
],
[
17.02605684,
14.04289322,
7.36919063
],
[
18.96734164,
14.48059343,
10.44154623
],
[
17.37910365,
15.62492183,
11.94302998
],
[
10.96017604,
10.79536229,
10.76167974
],
[
10.80376448,
6.84974526,
15.96280261
],
[
11.5576202,
18.51029763,
18.53604553
],
[
13.02701449,
8.55506032,
19.93728401
],
[
6.60514468,
14.13053195,
18.33189065
],
[
10.63326611,
6.60433308,
11.79336658
],
[
14.65373762,
9.34243793,
7.14303233
],
[
10.77804236,
15.24399184,
21.45505031
],
[
5.85324191,
11.66982463,
10.82159814
],
[
11.01928601,
14.26850079,
18.22099565
],
[
17.75395842,
10.58263707,
15.67366828
],
[
18.21784398,
9.53431604,
11.75290587
],
[
12.71364999,
12.42180798,
19.22297374
],
[
11.50376222,
7.78556516,
13.73103347
],
[
11.00768237,
10.86017194,
15.81346368
],
[
12.70225067,
16.34072825,
18.05915353
],
[
5.30248678,
13.6875297,
16.26124866
],
[
12.06076612,
9.82407556,
6.7044831
],
[
15.45124486,
7.0724533,
14.88211903
],
[
10.95958429,
14.02233498,
7.26297634
],
[
12.96016108,
14.60363138,
5.79448831
],
[
7.66749927,
13.59695924,
16.26766817
],
[
14.60105845,
6.50368421,
17.18256413
],
[
8.96535736,
17.83896988,
18.70364935
],
[
17.70946515,
15.3510419,
14.34394223
],
[
17.67566721,
8.72542584,
13.90646155
],
[
18.04043313,
15.21983354,
16.80894344
],
[
7.30008648,
10.89292722,
9.01103601
],
[
8.98903912,
15.39420798,
15.1724799
],
[
8.10129889,
8.56304383,
8.84804971
],
[
14.72528076,
12.4077479,
17.63816733
],
[
8.34146552,
19.42312278,
15.01831045
],
[
18.08383069,
12.97079336,
14.91232869
],
[
5.76031709,
10.34503672,
13.0829894
],
[
8.91126376,
14.83673006,
8.39970347
],
[
10.78855928,
14.20677686,
13.88092444
],
[
13.91099596,
14.49362906,
17.83787758
],
[
15.27166307,
15.72723056,
13.68033059
],
[
13.95922461,
18.3168216,
18.12873688
],
[
14.78121112,
13.28992933,
19.97797689
],
[
16.77752589,
15.22991088,
9.51058499
],
[
11.54874903,
15.77300377,
9.3359049
],
[
16.50324045,
11.7499535,
19.19891273
],
[
13.82394041,
8.72869103,
13.65163324
],
[
13.36667414,
17.80591867,
9.4786873
],
[
16.39200241,
17.0956451,
15.40429729
],
[
14.34922271,
11.6189816,
13.53200447
],
[
13.30506373,
6.54713985,
12.52704933
],
[
10.49000788,
16.78817943,
17.07727675
],
[
17.04887814,
13.24508853,
11.15437862
],
[
9.32705844,
6.77653014,
13.92604562
],
[
16.72346646,
8.2847008,
16.45192019
],
[
12.10248844,
12.42814862,
12.04423021
],
[
9.77649709,
9.26939308,
6.096702
],
[
11.57218654,
11.73967827,
8.14839786
],
[
10.1368715,
13.25826575,
16.15676821
],
[
9.97082831,
16.35654446,
12.8985819
],
[
10.62359455,
7.84992241,
7.89231568
]
] |
[
true,
true,
true
] |
Fe195
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 195
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__192"
] | null |
data/MD/8729/MD_1186585769825532038548729.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.5567528500123093, "binding_energy_Finnis-Sinclair": -3.6746000884601746, "binding_energy_GAP_Dragoni": 0.6565867014451214, "binding_energy_our_GAP": -4.025604597093179, "energy_EAM_Mendelev": -693.5668057524003, "energy_Finnis-Sinclair": -716.547017249734, "energy_GAP_Dragoni": -674725.3810240086, "energy_our_GAP": -1463.743287869393, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.851, 2.907, 2.713, 2.385, 2.405, 2.427, 2.405, 2.27, 2.368, 2.617, 2.57, 2.335, 2.693, 2.222, 2.03, 2.787, 2.449, 2.459, 2.079, 2.916, 2.311, 2.813, 2.516, 2.889, 2.885, 2.53, 2.71, 2.264, 2.897, 2.235, 2.932, 2.91, 2.519, 2.613, 2.454, 2.622, 2.641, 2.821, 2.803, 2.203, 1.659, 2.843, 2.789, 2.555, 2.648, 2.493, 2.703, 2.893, 2.733, 2.973, 2.709, 2.704, 2.578, 2.485, 2.441, 2.806, 2.261, 2.649, 2.358, 2.693, 2.783, 2.266, 2.928, 2.726, 2.768, 2.46, 1.576, 2.812, 2.479, 2.451, 2.652, 2.487, 2.38, 2.349, 2.698, 2.407, 2.278, 2.763, 2.658, 2.845, 2.682, 2.753, 2.284, 2.84, 2.864, 2.841, 2.364, 2.665, 2.742, 2.715, 2.372, 2.368, 2.836, 2.589, 2.925, 2.858, 2.877, 2.703, 2.659, 2.798, 2.866, 2.309, 2.851, 2.711, 2.452, 1.567, 2.356, 2.411, 2.499, 2.433, 2.147, 2.848, 2.361, 2.884, 2.909, 2.687, 2.899, 2.062, 2.281, 2.668, 2.536, 2.178, 2.254, 2.777, 2.842, 2.733, 2.39, 2.444, 2.737, 2.059, 2.479, 2.885, 2.391, 2.414, 2.848, 2.855, 2.575, 2.4, 2.829, 2.746, 2.855, 2.695, 2.354, 2.764, 2.88, 2.856, 2.548, 2.763, 2.797, 2.186, 2.178, 2.212, 2.353, 2.884, 2.664, 2.719, 2.35, 2.788, 2.11, 2.898, 2.788, 2.644, 2.833, 2.939, 2.57, 2.515, 2.951, 2.423, 2.802, 2.58, 2.877, 2.522, 2.327, 2.433, 2.472, 2.8, 2.753, 2.633, 2.629, 2.858, 2.589, 2.633, 2.661, 2.247, 2.634, 2.245, 2.269, 2.799, 2.888, 2.262, 2.807, 2.192, 2.428, 2.525, 2.618], "hash": "11865857698255320385487291205551792616056531742202004434813853539466636226508216527834853181214024047150888809958600761088707944063114505013007646283634748", "id": "MD_1186585769825532038548729"}
|
PO_1056404274981730154840146
|
10564042749817301548401469866366912175580960619049405370957668215514766011040160338785748826861676573308354594877549409301542003956119324450044137914202587
| 2025-04-16T18:26:36
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,321.123663
|
[
[
-0.22748952,
0.08003361,
0.11296957
],
[
0.82577431,
-0.16516344,
0.66592013
],
[
-0.56040316,
-0.24940385,
0.35272127
],
[
-0.03241615,
-0.34072184,
-0.03844079
],
[
-0.23592907,
-0.15834115,
-0.08012972
],
[
0.2779138,
0.22709409,
0.00594524
],
[
-0.16074923,
-0.05752522,
-0.18698517
],
[
-0.08694595,
-0.15955673,
0.43748239
],
[
0.34119602,
0.25934002,
0.11623279
],
[
0.14008468,
0.19767687,
-0.32635373
],
[
-0.19020239,
0.50307414,
0.14788562
],
[
0.03154758,
-0.48957861,
0.02035995
],
[
0.21187163,
-0.11076026,
0.228991
],
[
0.23899807,
-0.27043664,
0.22154621
],
[
0.5083465,
-0.3326121,
-0.26666429
],
[
0.08370743,
0.28291776,
0.01892197
],
[
-0.28775046,
0.52749742,
0.1400787
],
[
0.05993955,
0.05333891,
0.00464768
],
[
0.41431839,
0.01098085,
-0.33185905
],
[
-0.03453046,
-0.04208769,
-0.09630781
],
[
-0.1436219,
0.31480867,
-0.34891859
],
[
-0.02929345,
0.09658435,
-0.23894939
],
[
-0.182595,
0.089424,
0.21900882
],
[
-0.07372135,
0.86579817,
-0.79766463
],
[
0.11989314,
0.00176898,
0.01280262
],
[
-0.06283827,
0.06898796,
-0.00850702
],
[
0.04357196,
-0.28068959,
-0.14683215
],
[
0.18350447,
0.07424908,
-0.01278149
],
[
0.15061349,
-0.0070752,
-0.67220891
],
[
-0.09967763,
-0.38835911,
-0.03875996
],
[
-0.28475735,
-0.35862345,
-0.12877984
],
[
0.36193626,
0.29458593,
-0.13903665
],
[
-0.51391526,
-0.00343411,
-0.0353688
],
[
-0.09395378,
0.0543057,
0.46759399
],
[
0.17116178,
-0.28889567,
-0.21965651
],
[
-0.09931332,
0.46291712,
0.06312908
],
[
-0.15354817,
0.36481703,
-0.13717199
],
[
0.38432546,
0.13383834,
-0.27546414
],
[
0.07160912,
-0.31224988,
-0.01883678
],
[
0.06211921,
-0.03196901,
-0.09055201
],
[
-0.10460828,
0.06876335,
-0.0872121
],
[
-0.31362448,
-0.15297609,
-0.02128386
],
[
-0.17468355,
-0.07472154,
-0.07308672
],
[
-0.41459488,
0.13828448,
-0.28033171
],
[
-0.34830845,
-0.25943098,
0.36757223
],
[
0.09351547,
0.0305793,
-0.3961886
],
[
0.1789046,
-0.01337743,
0.11229525
],
[
0.16436881,
-0.41696136,
0.09598467
],
[
-0.01850413,
0.21661215,
0.47931654
],
[
0.14427825,
0.1528619,
-0.00156557
],
[
0.14375411,
-0.06119929,
0.03049319
],
[
0.37342019,
0.03055842,
0.07447895
],
[
0.22155507,
0.2347655,
-0.02015836
],
[
-0.14785104,
0.06768778,
0.06901063
],
[
0.06551567,
0.11277562,
0.12624837
],
[
0.12209638,
-0.2403109,
0.23720563
],
[
-0.35458927,
-0.06795269,
0.06186333
],
[
0.22179089,
-0.06138842,
0.39146609
],
[
0.12055084,
-0.04638668,
0.10266108
],
[
0.41687748,
0.30860935,
0.42951708
],
[
0.05757948,
0.28433842,
-0.01895817
],
[
0.35969996,
0.0555102,
-0.29939303
],
[
-0.08631708,
0.1068724,
-0.10808181
],
[
0.10368707,
0.06991422,
-0.14714451
],
[
0.02087929,
0.07159866,
0.02062232
],
[
-0.267489,
-0.26656311,
0.15016058
],
[
-0.11903698,
0.1146511,
0.22420154
],
[
-0.59665981,
0.35005017,
-0.13449083
],
[
-0.09848911,
-0.09006675,
0.09482087
],
[
-0.08612691,
0.11189148,
0.10413878
],
[
-0.29054123,
-0.12657241,
-0.24229492
],
[
-0.04802384,
-0.20851439,
-0.09432683
],
[
0.08049703,
0.10032033,
0.0544976
],
[
-0.0592478,
-0.19332291,
-0.09860113
],
[
-0.2653765,
0.33927903,
0.20353785
],
[
0.06413289,
-0.13200317,
-0.06004413
],
[
-0.01769993,
0.04752798,
-0.05904882
],
[
0.06780111,
0.00643919,
-0.05629334
],
[
-0.1168621,
-0.15866951,
0.32610593
],
[
0.1879095,
0.07517303,
0.13213631
],
[
-0.01150404,
0.31132854,
-0.07207176
],
[
0.01885113,
-0.25574474,
0.14076339
],
[
-0.15526277,
0.02437732,
-0.06561351
],
[
0.00118874,
0.14035785,
-0.11930707
],
[
-0.07500016,
-0.35562075,
-0.33500578
],
[
0.04420782,
0.21666553,
0.07064877
],
[
-0.37937336,
0.52966332,
-0.01713242
],
[
-0.17649248,
-0.0733826,
-0.32351156
],
[
0.18525798,
-0.20045608,
0.24418526
],
[
-0.05205545,
-0.41535339,
0.12839344
],
[
-0.17196189,
0.36166806,
-0.03585928
],
[
0.29213819,
0.22613436,
-0.02098069
],
[
-0.4525898,
0.34240513,
0.0038083
],
[
-0.13243127,
-0.0657513,
-0.00781166
],
[
0.39808307,
0.14044349,
-0.06919386
],
[
0.22907894,
0.14945242,
0.25503192
],
[
0.39836149,
0.22635267,
0.25110952
],
[
0.15753852,
-0.12181526,
-0.07768039
],
[
0.1829064,
0.19546364,
-0.16391834
],
[
-0.47877267,
-0.06712148,
0.35692557
],
[
-0.24899625,
0.3767013,
0.81751445
],
[
-0.11407811,
0.08932106,
-0.622507
],
[
-0.17868783,
0.23752295,
0.04255205
],
[
0.21018228,
0.0854502,
0.06149567
],
[
-0.28018813,
0.06006107,
-0.20545893
],
[
0.15974642,
0.04343025,
0.13570016
],
[
-0.01665214,
-0.30512947,
-0.03881504
],
[
-0.27447675,
0.21207423,
-0.17526533
],
[
0.11081601,
-0.18692285,
-0.00916567
],
[
0.14940685,
0.07320015,
-0.20143657
],
[
0.06488945,
0.06097852,
-0.21549431
],
[
-0.13152774,
-0.16078184,
-0.3591548
],
[
0.14472587,
0.100879,
-0.1163718
],
[
-0.10251616,
0.04592963,
0.24324235
],
[
-0.21219138,
0.21020107,
0.04709731
],
[
-0.17035447,
-0.39747873,
-0.09145188
],
[
-0.07408407,
0.44558126,
0.05539931
],
[
-0.1801177,
-0.58918794,
-0.26384729
],
[
0.00804111,
-0.85754693,
0.23576746
],
[
-0.00462917,
0.08710793,
0.01759341
],
[
0.13609679,
0.12494844,
0.22785873
],
[
-0.05445208,
0.06503207,
-0.31262856
],
[
-0.02117343,
-0.15190833,
0.40691461
],
[
-0.04029508,
-0.0559186,
-0.36562889
],
[
0.02505471,
-0.4342046,
0.00919029
],
[
0.04560299,
-0.07781957,
0.20756057
],
[
-0.17978509,
0.1707322,
0.24757667
],
[
-0.06510612,
-0.05004763,
0.17702558
],
[
-0.16369472,
0.11039649,
0.21212364
],
[
0.29039711,
0.40915135,
-0.00353018
],
[
0.00451136,
-0.68841782,
-0.10203814
],
[
0.07535316,
0.0217345,
-0.27994867
],
[
0.0916253,
-0.29566419,
0.18679922
],
[
0.41833173,
-0.07797219,
0.23105293
],
[
-0.05824987,
0.20815643,
0.01418371
],
[
-0.2155999,
-0.15880235,
-0.1842387
],
[
-0.16867292,
0.12068021,
0.04724453
],
[
-0.13275805,
-0.13027751,
-0.14833772
],
[
-0.11660308,
0.22097895,
0.39906975
],
[
0.01465089,
0.40231965,
0.09465938
],
[
0.0958357,
-0.17860814,
0.2624745
],
[
-0.28558555,
-0.46666039,
0.61526872
],
[
0.05088274,
-0.06042188,
-0.00030256
],
[
0.13540953,
0.08351973,
-0.44267475
],
[
-0.03441987,
-0.33298089,
0.11867252
],
[
-0.19138937,
-0.12295437,
0.21536608
],
[
0.01643974,
-0.10107641,
-0.15084963
],
[
-0.57502499,
-0.19283162,
0.17187047
],
[
-0.23119118,
-0.19502662,
0.20926701
],
[
0.08883829,
-0.10506127,
-0.01124036
],
[
0.04353329,
-0.00319926,
-0.11881972
],
[
0.25033541,
-0.1543266,
-0.26205781
],
[
0.09749675,
-0.25009818,
0.25850433
],
[
0.01715283,
0.34046302,
0.10533672
],
[
0.52816232,
-0.62034108,
-0.2944927
],
[
0.45457645,
0.01395576,
-0.29320892
],
[
0.09309308,
0.08164251,
-0.30553744
],
[
-0.26669548,
-0.00641408,
-0.24198604
],
[
0.19949885,
-0.21806645,
-0.18337215
],
[
0.02357554,
0.06611537,
-0.12999032
],
[
0.00452904,
0.13907346,
-0.30648252
],
[
0.14675132,
-0.2424275,
-0.0645511
],
[
0.02607367,
-0.28320663,
-0.1485983
],
[
0.13351695,
-0.12105132,
-0.20375831
],
[
-0.09348847,
0.24909205,
0.04157846
],
[
-0.50278299,
0.05118109,
0.07601586
],
[
-0.2034395,
0.4550519,
-0.14727899
],
[
-0.23117637,
-0.32256594,
0.16555412
],
[
0.37383626,
0.33284279,
-0.17817522
],
[
-0.28221097,
-0.3641746,
0.07504826
],
[
0.43774589,
0.01369003,
0.21601841
],
[
0.25426957,
0.00335569,
0.0810447
],
[
0.24009776,
-0.07476645,
-0.22569847
],
[
0.010757,
-0.05517852,
-0.10266331
],
[
0.34744102,
0.1466122,
0.0695328
],
[
-0.27646381,
0.27626832,
0.1051561
],
[
0.12834868,
0.10381731,
0.17010945
]
] |
[
[
-2.9383091437032234e-7,
-3.1836979946018024e-8,
-4.061036283116592e-8
],
[
-3.1836979946018024e-8,
-2.716461355529771e-7,
-6.88468370163916e-8
],
[
-4.061036283116592e-8,
-6.88468370163916e-8,
-1.9581654823992196e-7
]
] | false
| null | null | null | null | null | 1.179538
| 0.368972
| null |
CO_9421666573030558270996901
|
9421666573030558270996901835763374815211748294687237989426090782538234219193309184184659199073934990344684862941376673416928783657107102465123018136173789
|
8635488305474987782966241364779810461407545686118384843359805447976732917977568048600094538524673720735168646956205404457073828529795811484620274383349151
|
[
[
24.116156309999997,
0,
0
],
[
0,
24.98466279,
0
],
[
0,
0,
23.89114756
]
] |
[
[
14.1689979,
13.95699676,
9.08556579
],
[
9.77736496,
11.75710048,
9.64384134
],
[
9.61041851,
11.794828,
16.29265071
],
[
15.63163816,
11.62330422,
8.09687249
],
[
14.31225019,
14.78893361,
13.47736958
],
[
7.37745142,
12.24829088,
8.81834295
],
[
9.17301826,
11.61551638,
5
],
[
13.91693555,
17.469777,
16.19391298
],
[
10.48925096,
12.54131529,
14.31494768
],
[
9.12315225,
16.25882512,
6.21707902
],
[
8.07487786,
17.57618622,
9.93010109
],
[
8.36903907,
8.10597648,
10.01099375
],
[
11.2847209,
16.70477503,
7.29534028
],
[
16.14774716,
9.37680876,
7.14527959
],
[
9.58853319,
14.23724095,
12.99461575
],
[
17.03303208,
11.8156922,
17.03308977
],
[
14.28972147,
10.78558902,
11.6674467
],
[
14.35357767,
7.54596992,
8.04259955
],
[
12.91860112,
12.92599962,
14.95571596
],
[
5.71343713,
12.65670244,
12.64226078
],
[
13.53009006,
13.04104744,
5.02597273
],
[
13.75846034,
11.41564157,
9.45145595
],
[
13.4520648,
12.18862369,
7.20304631
],
[
13.48312718,
10.28429088,
14.29892939
],
[
18.23034725,
10.43193483,
13.32533926
],
[
12.25313398,
11.71600197,
12.89261992
],
[
16.84213271,
14.52252073,
13.47088063
],
[
15.15518762,
13.65087926,
15.60891418
],
[
10.32986732,
9.59381201,
10.45657748
],
[
13.08613168,
17.0145377,
13.75543058
],
[
15.31543017,
16.78464378,
12.53274287
],
[
13.08047884,
15.21234985,
15.60533931
],
[
11.26417957,
5.25505024,
11.85100082
],
[
8.80080216,
16.9811483,
15.68448594
],
[
8.00887352,
12.60650546,
13.96048988
],
[
7.20744002,
14.62168593,
12.77903507
],
[
8.69964175,
10.37905457,
14.62059804
],
[
17.27494477,
11.61530317,
6.54004063
],
[
8.01244657,
12.92932881,
11.27087228
],
[
10.58112167,
19.6661692,
10.19321213
],
[
9.41039125,
16.06639778,
8.69587301
],
[
17.13474767,
14.58019862,
16.36113274
],
[
16.03697971,
12.13305214,
10.26114033
],
[
9.02240647,
9.85506842,
8.36597179
],
[
8.85626243,
16.51598903,
13.40661322
],
[
7.15186014,
15.02327922,
16.96925127
],
[
17.45341556,
14.90452177,
7.0856892
],
[
16.64674594,
7.63579487,
11.2724337
],
[
6.18092647,
10.97132803,
14.65684682
],
[
14.68084165,
18.25545887,
8.43426162
],
[
13.79642889,
6.67308088,
15.79522676
],
[
15.76621171,
10.44344274,
13.68470148
],
[
14.61612375,
8.63541105,
12.34282815
],
[
8.50469716,
6.77351665,
12.37573912
],
[
15.50106971,
9.46657449,
17.36919319
],
[
5.3720822,
11.84432055,
7.83044571
],
[
7.01390359,
8.73178045,
13.86771764
],
[
9.20160504,
15.67371728,
11.11246342
],
[
18.86967775,
14.36713144,
14.77208419
],
[
13.26375402,
17.75888032,
10.78510016
],
[
11.34171138,
12.48055278,
5.98353699
],
[
16.43448818,
14.49869245,
9.20726244
],
[
17.96819209,
13.89319317,
11.0276591
],
[
9.63344556,
18.3645538,
8.13465991
],
[
15.34279118,
12.98942764,
18.07388002
],
[
12.28627338,
8.33542586,
6.92109849
],
[
10.5710571,
14.40205375,
7.26758424
],
[
8.17051167,
14.32513409,
7.59287228
],
[
10.31974835,
9.46928041,
16.72574341
],
[
7.30650599,
12.25045505,
16.4217221
],
[
12.63515137,
10.46789323,
5.61742943
],
[
10.97129993,
17.38681353,
10.01432501
],
[
19.11615631,
15.32369954,
12.54927944
],
[
14.39235979,
8.67567448,
5.66017925
],
[
12.53478221,
15.63471849,
17.85138457
],
[
10.50615299,
7.3481701,
10.9646184
],
[
5.81639941,
14.33242235,
7.93718792
],
[
9.17878932,
13.98055015,
5.33067451
],
[
9.42413103,
12.16784311,
7.3074255
],
[
17.6335557,
16.64727516,
14.00345225
],
[
11.52069026,
17.19267979,
16.24193195
],
[
5,
10.24192738,
12.72341051
],
[
15.13697717,
16.27753455,
10.06749581
],
[
14.63580129,
6.85938392,
10.41836493
],
[
10.64125417,
8.06443552,
8.61149104
],
[
15.67372829,
18.52688992,
10.62186418
],
[
5.46793884,
16.29538101,
9.53079237
],
[
15.08374456,
8.58130168,
15.15102128
],
[
13.10240636,
19.98466279,
10.22635428
],
[
17.33608056,
16.34313511,
11.22224186
],
[
12.28416673,
18.68334666,
8.36677648
],
[
11.88516745,
9.35607869,
12.26724467
],
[
9.44572831,
18.18915143,
11.84959744
],
[
10.79101856,
15.6312287,
14.68599243
],
[
18.66287475,
15.28696493,
9.25699845
],
[
10.85803211,
13.34140749,
11.25553274
],
[
18.98219162,
12.80921823,
12.99051292
],
[
12.72101772,
7.15979101,
11.86020579
],
[
11.75465689,
18.86576241,
12.30659593
],
[
7.38270672,
10.84435145,
12.57932739
],
[
11.93170558,
11.1843541,
10.5609339
],
[
6.95585299,
16.93340222,
11.99736759
],
[
15.50067914,
18.32364516,
14.46998386
],
[
12.77952063,
19.1208764,
14.69932162
],
[
14.87616564,
11.27771135,
16.0493378
],
[
17.16382301,
9.88516731,
15.54782345
],
[
15.27851548,
15.94845835,
7.53397823
],
[
15.52573786,
14.28328028,
11.44692261
],
[
8.88561885,
13.51565252,
17.84540251
],
[
13.14804966,
13.26260411,
17.44335984
],
[
10.70480453,
7.21180832,
13.41691446
],
[
10.27063034,
9.87789613,
6.29274118
],
[
16.91368284,
8.28292952,
13.58428743
],
[
13.41352748,
13.11750478,
11.18494373
],
[
12.09851324,
14.27760053,
13.17858982
],
[
6.5986143,
8.82008086,
11.45468451
],
[
6.08942575,
13.68538698,
14.94093784
],
[
8.1394608,
10.50389345,
10.52710092
],
[
12.90537779,
8.10055071,
14.07727142
],
[
16.80569228,
9.95304563,
11.45538292
],
[
13.55023524,
10.91971486,
18.08976649
],
[
6.56187536,
9.69954362,
8.82768042
],
[
9.0817076,
8.04089711,
14.98610863
],
[
14.57118488,
15.28307693,
5.34008686
],
[
7.05747407,
12.86835273,
6.13162252
],
[
6.7217922,
16.0823539,
14.59633304
],
[
11.08437142,
11.8541893,
18.19030614
],
[
17.17703378,
12.35272787,
14.74910904
],
[
12.07580771,
11.19943299,
16.17263245
],
[
15.24453077,
9.3416377,
9.74019328
],
[
18.60618452,
11.63594335,
10.8232154
],
[
13.04935264,
9.04356655,
16.50985665
],
[
14.70269628,
12.54751449,
13.43366394
],
[
14.80350274,
6.51650046,
13.25695177
],
[
5.81511471,
11.08829651,
10.60712747
],
[
7.57755854,
10.62755723,
6.68077627
],
[
12.79278406,
8.84277305,
9.86912526
],
[
11.01245478,
9.72621473,
14.46834963
],
[
11.53388534,
10.5166155,
8.13416026
],
[
15.51938513,
13.50325726,
6.67290049
],
[
9.82586188,
15.68273005,
17.32873288
],
[
16.76679752,
12.26674249,
12.35528122
],
[
6.89650163,
15.27659066,
5.76791386
],
[
10.55459795,
18.11905528,
14.26000359
],
[
11.15241232,
16.40565593,
12.28403797
],
[
12.5740801,
5.64991722,
13.93347332
],
[
12.38665299,
6.46007223,
9.53968609
],
[
11.42187712,
7.35566843,
15.77584858
],
[
13.18645272,
16.4213762,
8.7451066
],
[
16.65031411,
7.68441018,
8.8359789
],
[
14.2548803,
19.14289864,
12.60087915
],
[
13.86737851,
9.88158032,
7.71541159
],
[
5.16913366,
15.25015262,
11.71618547
],
[
17.0204382,
18.45184702,
12.55655445
],
[
7.22862266,
15.08264365,
9.98645132
],
[
9.37385003,
13.87046824,
9.45731793
],
[
13.42443876,
17.16790355,
6.41427324
],
[
13.03618999,
14.60565804,
7.05896422
],
[
13.61813769,
5,
11.74081693
],
[
8.6551869,
14.4374084,
15.32071551
],
[
17.03403362,
17.05713532,
8.8515769
],
[
11.01911998,
13.82199333,
16.39811203
],
[
13.22496806,
15.47108533,
11.34122526
],
[
11.02514421,
14.12095949,
18.89114756
],
[
11.53790161,
15.05982605,
9.60685688
],
[
7.24624028,
16.61701706,
7.78671626
],
[
5.5924011,
13.38981377,
10.22303717
],
[
11.78079388,
12.91438161,
8.76537816
],
[
9.08527995,
8.95706103,
12.51734052
],
[
9.85293449,
11.34050635,
12.32276432
],
[
14.84161042,
15.34675335,
17.35629982
],
[
17.45414823,
10.27235096,
9.01954648
],
[
7.69343308,
9.76511526,
16.54651123
],
[
17.94222667,
12.78634732,
8.62862699
],
[
15.00466684,
11.0740879,
5.66149464
],
[
15.53771833,
16.04750162,
15.05537776
],
[
11.68830208,
15.09071299,
5.21315349
]
] |
[
true,
true,
true
] |
Fe177
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 177
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__174"
] | null |
data/MD/5954/MD_2246805395865475632835954.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.5509589569524116, "binding_energy_Finnis-Sinclair": -3.674661632903498, "binding_energy_GAP_Dragoni": 0.6798528237845858, "binding_energy_our_GAP": -4.012191890661624, "energy_EAM_Mendelev": -628.5197353805769, "energy_Finnis-Sinclair": -650.4151090239192, "energy_GAP_Dragoni": -612438.9200565999, "energy_our_GAP": -1326.2544737969101, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.536, 1.649, 2.271, 2.196, 2.1, 2.566, 2.871, 2.792, 2.208, 2.823, 2.742, 2.788, 2.42, 2.663, 2.234, 2.852, 2.471, 2.792, 2.212, 2.734, 2.857, 1.419, 2.225, 2.32, 2.828, 2.348, 2.559, 2.415, 2.083, 2.679, 2.534, 2.4, 2.919, 2.8, 2.386, 2.438, 2.322, 2.876, 2.658, 2.884, 2.186, 2.852, 2.334, 2.36, 2.258, 2.933, 2.927, 2.737, 2.756, 2.811, 2.893, 2.264, 2.468, 2.939, 2.911, 2.9, 2.821, 2.394, 2.845, 2.455, 2.538, 2.314, 2.309, 2.903, 2.856, 2.756, 2.35, 2.206, 2.839, 2.732, 2.779, 2.463, 2.881, 2.903, 2.74, 2.38, 2.763, 2.758, 2.493, 2.783, 2.694, 2.881, 2.276, 2.626, 2.728, 2.714, 2.812, 2.494, 2.922, 2.667, 2.729, 2.417, 2.672, 2.474, 2.888, 2.43, 2.763, 2.267, 2.646, 2.144, 1.577, 2.859, 2.784, 2.867, 2.557, 2.801, 2.501, 2.276, 2.775, 2.548, 2.476, 2.751, 2.828, 2.41, 2.369, 2.773, 2.845, 1.996, 2.234, 2.443, 2.861, 2.846, 2.796, 2.879, 2.735, 2.904, 2.827, 2.577, 2.339, 2.539, 2.828, 2.728, 2.163, 2.858, 2.565, 2.811, 2.729, 2.594, 2.604, 2.606, 2.694, 2.186, 2.902, 2.714, 2.521, 2.842, 2.874, 2.815, 2.296, 2.882, 2.8, 2.24, 2.902, 2.836, 2.453, 1.669, 2.881, 2.466, 2.839, 2.594, 2.852, 2.552, 2.33, 2.843, 2.407, 2.767, 2.667, 2.359, 2.514, 2.591, 2.753, 2.825, 2.911, 2.796, 2.77, 2.405, 2.959], "hash": "2246805395865475632835954556512119261314145089520847737183074787112872058404758432573352350830607231781069743327409871663622794097400537506084352692673094", "id": "MD_2246805395865475632835954"}
|
PO_4690710765434605198660907
|
4690710765434605198660907638539140841354258332355757136274526870527004114567935927671674834289085711438949364114126499168392275747981380048285003429036793
| 2025-04-16T16:09:56
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -915.311585
|
[
[
0.21776201,
-0.25113272,
0.02447924
],
[
-0.19927149,
0.0770037,
0.47117993
],
[
0.05290725,
-0.12537747,
0.18357872
],
[
-0.00225795,
0.14050486,
-0.11128028
],
[
-0.03334376,
-0.16341647,
-0.14818044
],
[
-0.34685328,
-0.03267582,
0.12831509
],
[
0.28715706,
-0.20338484,
-0.05589571
],
[
0.25684373,
-0.1623139,
0.21771828
],
[
-0.69059063,
-0.12269111,
-0.39035176
],
[
0.02254868,
0.02640192,
0.11485367
],
[
-0.39664334,
-0.32639555,
-0.18164922
],
[
-0.06452397,
0.06439548,
0.51236704
],
[
0.01950078,
-0.02786902,
-0.15529397
],
[
0.16575964,
0.20485928,
0.23083118
],
[
-0.40036113,
-0.14936941,
0.15063655
],
[
-0.0842166,
-0.07070738,
0.17119934
],
[
-0.16454804,
-0.04964771,
-0.21508039
],
[
-0.26047739,
-0.07181749,
-0.14877458
],
[
-0.2518795,
-0.15209221,
-0.12669578
],
[
0.06634355,
-0.06137166,
0.12297322
],
[
-0.13446447,
-0.38859877,
-0.29130128
],
[
-0.43022594,
0.30608942,
-0.51160726
],
[
-0.00560526,
-0.16682943,
0.15081562
],
[
0.02378517,
0.3907148,
0.1011969
],
[
0.12532953,
-0.12699167,
0.33590786
],
[
0.15271241,
0.22295783,
0.08070391
],
[
-0.04048243,
0.18994752,
0.21426913
],
[
0.06219601,
-0.04746719,
-0.74182491
],
[
-0.02071655,
-0.03836863,
0.03497097
],
[
-0.05931836,
-0.31096264,
-0.13394921
],
[
0.18277124,
0.23312984,
0.09898129
],
[
-0.20789968,
0.31104681,
0.07833828
],
[
-0.06157844,
0.23816656,
0.50969864
],
[
-0.05538816,
-0.75242781,
0.16353269
],
[
-0.8195063,
-0.1831585,
-0.04293429
],
[
-0.07369673,
-0.2929494,
0.39101492
],
[
-0.05402231,
-0.35269737,
-0.28060303
],
[
0.51876935,
-0.00599162,
-0.79660068
],
[
-0.07045499,
0.05679782,
0.36570051
],
[
0.16688834,
-0.19909654,
0.25724756
],
[
0.27326473,
0.0222942,
0.4316232
],
[
0.03842794,
-0.21178184,
-0.03689006
],
[
-0.01450685,
0.07384484,
0.06352972
],
[
0.13990669,
0.17979218,
0.21614584
],
[
0.27812727,
-0.18079297,
0.44122141
],
[
-0.68580807,
-0.13972936,
-0.51085863
],
[
0.18241082,
-0.0397117,
-0.15785674
],
[
0.16215257,
0.26467629,
-0.24909697
],
[
0.11082785,
0.40969205,
0.12840565
],
[
0.19882273,
0.21366717,
0.02187771
],
[
-0.00501617,
0.24131351,
0.51374988
],
[
0.50647383,
-0.42893598,
0.13885489
],
[
-0.06755646,
-0.07083737,
0.10411475
],
[
0.34550553,
-0.57305942,
-0.07169299
],
[
-0.47099744,
-0.03372788,
-0.30822533
],
[
-0.0238897,
-0.09682132,
0.0510375
],
[
-0.35402558,
0.16354799,
0.29874193
],
[
0.53231292,
0.09168349,
0.11336534
],
[
0.1782359,
-0.15921011,
0.19979328
],
[
-0.06874507,
0.26733626,
-0.14524927
],
[
0.14785235,
0.24101851,
0.07995053
],
[
-0.18355924,
0.42680132,
0.21606465
],
[
0.03664219,
0.17349308,
-0.02702582
],
[
0.57838346,
-0.00714138,
0.18990314
],
[
-0.24992973,
-0.17871198,
0.07883594
],
[
-0.25080798,
0.12359856,
-0.06012567
],
[
-0.07338177,
-0.21437386,
0.11999926
],
[
-0.47375002,
0.13882867,
0.14115095
],
[
-0.40088507,
-0.06701471,
-0.19121418
],
[
0.08600319,
-0.25062601,
-0.34632877
],
[
-0.09608851,
-0.00927532,
0.20416815
],
[
0.12050181,
-0.04598195,
-0.13737755
],
[
-0.03551738,
-0.09096039,
0.00037274
],
[
-0.46983507,
0.05123853,
-0.07487151
],
[
-0.12148856,
0.15285472,
-0.14266387
],
[
-0.12378546,
-0.17395495,
-0.18126084
],
[
-0.06727703,
0.06829169,
-0.15418685
],
[
-0.13601468,
0.13387346,
0.38538921
],
[
-0.28002197,
-0.49916524,
-0.34564168
],
[
0.20039684,
0.34959004,
0.30723787
],
[
0.76579526,
-0.05798897,
0.19345061
],
[
-0.12650372,
0.09764194,
-0.02682854
],
[
0.10818171,
-0.00965211,
-0.08702905
],
[
0.16075523,
-0.10684544,
-0.47349706
],
[
0.12430272,
0.0828309,
-0.00184798
],
[
-0.11560483,
-0.44231164,
-0.03718683
],
[
-0.08118139,
-0.09665203,
-0.15535527
],
[
0.06557247,
0.36909866,
0.01581633
],
[
0.03959668,
0.05899159,
0.07343466
],
[
0.21681764,
-0.2293332,
0.06584655
],
[
-0.38376722,
0.12735485,
-0.25703676
],
[
0.12433658,
0.23347829,
0.14101383
],
[
-0.0887938,
0.02414946,
-0.16612477
],
[
0.21286423,
-0.26244611,
0.41622027
],
[
0.32723063,
0.33648817,
-0.51047364
],
[
-0.49850725,
0.12720773,
0.31363714
],
[
-0.22545306,
0.15358085,
0.14263666
],
[
0.23404353,
0.41241752,
0.37407065
],
[
0.18983387,
0.10796235,
0.20256249
],
[
0.37516698,
-0.35635425,
-0.05043892
],
[
0.14772629,
-0.03407195,
0.13583627
],
[
0.08092372,
-0.20986618,
-0.29382934
],
[
0.20759007,
0.60523527,
-0.66146338
],
[
-0.05247392,
0.57175943,
0.19893422
],
[
-0.07545352,
0.28060305,
-0.12772704
],
[
-0.20628819,
0.00967115,
-0.3692242
],
[
0.11366442,
0.0175097,
-0.25274044
],
[
-0.31175893,
0.21175603,
-0.42142441
],
[
-0.16874064,
0.26944729,
-0.42646626
],
[
0.22941457,
-0.33880851,
-0.1085813
],
[
0.18165931,
0.347769,
0.57212492
],
[
-0.48510306,
-0.05025988,
-0.12730237
],
[
0.25746104,
-0.26862571,
-0.36685724
],
[
-0.01707933,
0.293171,
-0.01652558
],
[
0.16688953,
-0.15410054,
0.01163919
],
[
0.25931462,
0.06081748,
-0.00405537
],
[
0.34362406,
0.20504836,
0.32203561
],
[
0.54042611,
-0.4729736,
-0.82714686
],
[
0.14659803,
0.08905089,
0.23328967
],
[
0.10018355,
0.18225278,
-0.26655838
],
[
-0.25201971,
0.45073788,
0.30892359
],
[
-0.17027645,
-0.20757,
-0.30800461
],
[
0.33055535,
-0.23929754,
0.49874191
],
[
0.35216802,
-0.13071029,
0.04005645
]
] |
[
[
-1.8815283943903333e-7,
-1.3732482670385273e-8,
-2.3935068120533577e-8
],
[
-1.3732482670385273e-8,
-3.1062919454993864e-7,
-2.3624324316148428e-8
],
[
-2.3935068120533577e-8,
-2.3624324316148428e-8,
-2.512258339728726e-7
]
] | false
| null | null | null | null | null | 1.095416
| 0.410723
| null |
CO_1115944999616899844549016
|
11159449996168998445490169749014506942024052117194680800742039915394125972320220881131231469265310304888246238536150203827025930978473733510247432318289623
|
13295721976218597796091011373153414750067478349995173834284768335645125314473351636428183583282128653285725273722400047849009320827920656918568448496875901
|
[
[
22.30458632,
0,
0
],
[
0,
22.498213720000003,
0
],
[
0,
0,
21.91840605000001
]
] |
[
[
5.92083143,
12.14435351,
10.74879309
],
[
10.04963859,
8.49110719,
6.24203287
],
[
8.87058857,
7.19606652,
14.97083628
],
[
9.29008672,
13.78094547,
9.59792455
],
[
12.24834237,
12.85284332,
5
],
[
13.85086707,
9.3306852,
8.48740162
],
[
11.28251876,
5.70604825,
11.68172498
],
[
9.10004484,
9.38651825,
11.27077739
],
[
7.91978094,
8.53319538,
7.5103777
],
[
6.50775106,
10.32336845,
6.91117673
],
[
11.50012283,
10.10047943,
7.69582574
],
[
10.41340326,
11.36459971,
16.91840605
],
[
10.464784,
7.4266606,
10.23994251
],
[
9.25047159,
14.27789715,
11.82783357
],
[
6.99818988,
10.47925265,
12.04697188
],
[
13.50628481,
5.03411345,
10.78164817
],
[
6.17220719,
16.03256447,
10.4444221
],
[
5,
9.88398878,
10.90157427
],
[
8.98920567,
10.90357547,
7.06925157
],
[
14.04147374,
8.47119233,
12.55873601
],
[
16.63074641,
9.7302725,
8.55886353
],
[
11.30686536,
13.69876253,
8.71173335
],
[
6.9384087,
6.25839575,
8.01572882
],
[
5.58057206,
6.43874746,
10.00550447
],
[
8.70589792,
9.83899273,
15.67530694
],
[
10.13262759,
8.87341122,
13.7302142
],
[
16.12017139,
7.55996168,
7.77443893
],
[
10.84056355,
11.05490603,
14.81394618
],
[
16.48218067,
12.67211983,
11.30958971
],
[
12.65738653,
8.69410481,
6.06889963
],
[
9.60523495,
16.55673256,
12.54179809
],
[
10.10011866,
12.63655591,
13.15389213
],
[
10.78907425,
16.08553228,
14.68570796
],
[
11.13071577,
15.37780025,
10.58364465
],
[
13.33645851,
6.19418578,
12.88624082
],
[
10.94086019,
8.84376878,
15.88843425
],
[
11.38242968,
6.490783,
6.39096672
],
[
10.00398125,
11.45205111,
9.30439915
],
[
7.42305917,
5.52231279,
11.20507255
],
[
5.50555319,
13.82103857,
8.96315114
],
[
15.09999612,
13.43561749,
13.1677223
],
[
13.3904812,
13.555757,
7.22751596
],
[
5.38621812,
14.12001158,
12.2099364
],
[
12.71427223,
12.1610135,
15.84058019
],
[
13.19922642,
10.32144375,
11.21396989
],
[
11.57690826,
9.60196328,
10.03090819
],
[
13.6989565,
7.05072221,
7.55740619
],
[
9.88960898,
15.77261646,
8.2864809
],
[
15.34140529,
14.81746612,
10.77985164
],
[
8.83942801,
14.63011062,
14.20986484
],
[
15.25546537,
8.75248352,
10.47424877
],
[
13.19607773,
11.11682712,
6.32764894
],
[
13.08444088,
7.45183004,
10.36344143
],
[
10.88778572,
6.57020316,
13.97941587
],
[
15.08456983,
10.79563517,
12.53527123
],
[
5.30915522,
9.28194419,
13.31861765
],
[
5.14293417,
11.72574794,
12.97662673
],
[
13.20545427,
14.21481741,
9.70068236
],
[
17.22047986,
10.29304655,
10.98404608
],
[
12.29810579,
15.910569,
8.20280675
],
[
13.36240865,
16.54592927,
10.27716112
],
[
11.47889278,
12.75218144,
11.01080085
],
[
10.77645391,
17.49821372,
10.08810873
],
[
6.99718591,
12.61833012,
6.38349146
],
[
9.54331233,
5.23107955,
10.15193671
],
[
12.74254649,
12.41887191,
13.36036974
],
[
15.27145351,
13.25533055,
8.99060733
],
[
9.79525124,
12.48799177,
5.09905453
],
[
7.23052589,
14.02766152,
10.65329643
],
[
5.91660891,
7.93381872,
6.54838728
],
[
17.23889544,
7.74901351,
10.06083942
],
[
17.30458632,
11.95890982,
9.13445166
],
[
8.60426932,
16.17579604,
10.37345546
],
[
5.27233095,
11.06809866,
8.73128606
],
[
12.91873052,
11.72170984,
8.99136551
],
[
7.06213389,
6.48328911,
13.43492247
],
[
5.72846641,
8.51139317,
8.87856014
],
[
6.34279409,
13.69679784,
14.70574965
],
[
11.2801087,
14.66801828,
13.05537967
],
[
12.85442145,
7.80111316,
14.64531257
],
[
9.58260438,
9.10287143,
8.79048628
],
[
13.34724507,
14.80366144,
12.07901766
],
[
6.5554639,
8.05341692,
11.50803372
],
[
13.98371264,
12.64302136,
11.23510868
],
[
8.62330414,
12.3996299,
15.33817349
],
[
9.0780778,
7.17717912,
12.21475171
],
[
12.80204068,
10.05936615,
13.89181273
],
[
11.99681541,
16.84010673,
12.37068778
],
[
14.78224596,
11.64654391,
14.78159002
],
[
13.04554963,
14.51215886,
14.59061064
],
[
11.27250559,
14.56297428,
6.38136131
],
[
14.66699206,
15.46929867,
8.23463776
],
[
7.63841357,
8.78642711,
13.68822808
],
[
9.10893596,
13.59114477,
7.17508294
],
[
15.13676234,
11.03380443,
9.94500697
],
[
8.70034868,
11.92758988,
11.09026317
],
[
7.26415227,
15.58687501,
12.62663706
],
[
15.21871588,
11.40309396,
7.46165492
],
[
17.06904389,
11.32490119,
13.3257178
],
[
8.79284115,
10.85807345,
13.42174791
],
[
15.05238759,
9.27749762,
14.68695013
],
[
15.01200431,
6.38648158,
9.47380621
],
[
11.13629387,
12.18448263,
7.08711199
],
[
9.53051585,
6.48446263,
7.97839536
],
[
7.44652479,
12.32274516,
8.65038539
],
[
13.14346835,
9.85486222,
16.27899857
],
[
15.03225958,
9.22015463,
6.44228803
],
[
7.48925319,
15.00617326,
8.39040619
],
[
11.04932965,
10.4567029,
5.28560798
],
[
11.81657449,
5.69759498,
9.05143014
],
[
10.8405606,
13.52151069,
15.22910193
],
[
6.71021945,
11.00341082,
14.66198724
],
[
15.41392456,
6.64081016,
11.80443418
],
[
9.19313819,
5,
12.9873777
],
[
16.4809822,
8.73264566,
12.74940701
],
[
15.17559849,
6.94892647,
14.23665679
],
[
7.39800346,
10.0458404,
9.52746613
],
[
7.40305875,
12.91338302,
12.99335153
],
[
11.64811066,
8.17756082,
12.14774727
],
[
8.22395073,
6.80908625,
5.9548179
],
[
10.99625944,
10.63362393,
12.18152418
],
[
8.04044731,
7.42373654,
9.80313842
],
[
8.14380441,
9.80258642,
5.17177156
],
[
11.62819519,
7.88933557,
8.22258686
]
] |
[
true,
true,
true
] |
Fe124
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 124
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__121"
] | null |
data/MD/1825/MD_5349830735646624018431825.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.485541028800529, "binding_energy_Finnis-Sinclair": -3.608622964270737, "binding_energy_GAP_Dragoni": 0.7688475612949333, "binding_energy_our_GAP": -3.9346924625093846, "energy_EAM_Mendelev": -432.2070875712656, "energy_Finnis-Sinclair": -447.4692475695714, "energy_GAP_Dragoni": -429042.21938146616, "energy_our_GAP": -919.517498879839, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.341, 2.557, 2.852, 2.042, 2.874, 2.692, 2.529, 2.548, 2.105, 2.619, 2.057, 2.937, 2.167, 2.028, 2.227, 2.854, 2.893, 2.817, 2.6, 2.313, 2.671, 1.951, 2.814, 2.827, 2.824, 2.32, 2.824, 2.205, 2.641, 2.717, 2.784, 1.98, 2.896, 2.439, 2.614, 2.774, 2.92, 2.491, 2.749, 2.945, 2.769, 2.755, 2.879, 2.728, 1.99, 2.051, 2.735, 2.751, 2.854, 2.674, 2.427, 2.481, 2.585, 2.627, 2.368, 2.915, 2.795, 2.135, 2.756, 2.721, 2.845, 2.725, 2.907, 2.988, 2.808, 2.638, 2.445, 2.901, 2.049, 2.86, 2.916, 2.85, 2.607, 2.814, 2.693, 2.883, 2.624, 2.934, 2.034, 2.653, 2.052, 2.387, 2.52, 2.353, 2.733, 2.476, 2.521, 2.868, 2.75, 2.912, 2.844, 2.914, 2.311, 2.544, 2.319, 2.458, 2.808, 2.717, 2.879, 2.006, 2.707, 2.681, 2.149, 2.636, 2.475, 2.894, 2.81, 2.811, 2.786, 2.843, 2.671, 2.812, 2.732, 2.916, 2.822, 2.888, 2.593, 2.405, 2.4, 2.938, 2.392, 2.452, 3.027, 2.083], "hash": "5349830735646624018431825868136261763395635524458052842697596181054188885723121665694687471585946571433597292608021997551816711205218846959153478976079422", "id": "MD_5349830735646624018431825"}
|
PO_1063291739583003984893060
|
10632917395830039848930608284806512830505002830634172337944401746198043849553313036005689928470039275977252945333064642193046884691128194506825469930985859
| 2025-04-16T17:12:12
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,075.534567
|
[
[
0.36628248,
-0.14636838,
0.0415571
],
[
-0.00014571,
0.11538866,
0.43713014
],
[
0.03476056,
0.46736773,
0.42335061
],
[
0.24985031,
0.07447971,
-0.02224058
],
[
0.24518491,
-0.45615252,
0.30558921
],
[
0.46061497,
0.14024663,
0.29626506
],
[
0.18026148,
0.23825237,
-0.01088885
],
[
0.0249057,
0.23847157,
-0.17964938
],
[
0.22206312,
0.04264801,
0.03119311
],
[
-0.36606697,
-0.29166423,
-0.01281239
],
[
0.16585122,
-0.44098866,
0.05016903
],
[
-0.09711741,
0.04175512,
0.18061616
],
[
0.12312021,
0.46249423,
-0.31735052
],
[
-0.1313375,
0.16422236,
0.07166143
],
[
0.1477209,
0.10787472,
0.09320453
],
[
0.09045619,
0.08134693,
-0.18529579
],
[
0.06991507,
0.06451725,
0.29028834
],
[
0.06031526,
-0.11974554,
-0.15783799
],
[
0.08873318,
0.10163606,
-0.23758157
],
[
-0.52768748,
-0.28902032,
0.43614703
],
[
-0.29750086,
-0.00197368,
-0.34808682
],
[
0.26951839,
0.32664736,
-0.2703394
],
[
0.1786565,
-0.19717433,
0.16262295
],
[
0.11506037,
-0.10760741,
0.07098463
],
[
0.12544115,
0.02733069,
0.32682778
],
[
0.04873775,
-0.0445371,
0.093811
],
[
-0.03256337,
-0.26312725,
-0.31734717
],
[
-0.00011765,
-0.20773757,
-0.28051344
],
[
-0.11595691,
-0.05364647,
0.3332184
],
[
-0.07460134,
0.37939511,
0.12742693
],
[
-0.69305477,
-0.19650334,
0.38980158
],
[
-0.26057644,
0.34063202,
-0.45085628
],
[
0.29467752,
-0.13072786,
-0.28553943
],
[
0.15366885,
-0.1472882,
-0.02524515
],
[
-0.37002502,
-0.15477286,
-0.10532665
],
[
-0.11631645,
-0.16957749,
0.03816223
],
[
-0.66015041,
-0.01515363,
0.41690985
],
[
-0.09939993,
-0.38415905,
0.24512745
],
[
0.39360535,
-0.0965779,
-0.37998746
],
[
0.18950975,
-0.18500174,
-0.01856533
],
[
0.33547012,
0.03205853,
-0.11695327
],
[
0.14185421,
0.15723224,
0.07557987
],
[
0.27304598,
-0.25524566,
-0.20794277
],
[
0.28524759,
-0.22249289,
0.12085619
],
[
-0.3219992,
0.1388288,
-0.00726846
],
[
-0.03606455,
0.04775551,
0.03302169
],
[
-0.39145096,
0.37270709,
-0.24444519
],
[
-0.02669384,
0.38771182,
-0.06385222
],
[
0.13679629,
0.57301453,
0.31299871
],
[
0.19004001,
0.05258103,
0.03448236
],
[
-0.00222211,
0.2599103,
0.12108268
],
[
-0.03775126,
0.23160152,
0.09848829
],
[
-0.18344299,
-0.15176985,
-0.14437659
],
[
-0.07345083,
-0.26298412,
0.14733589
],
[
0.05027556,
-0.12915428,
0.09346566
],
[
0.1474796,
0.15129476,
0.30064298
],
[
-0.1735108,
-0.02251882,
-0.43680113
],
[
-0.28789111,
0.02864236,
0.14528639
],
[
0.08523872,
-0.04242033,
-0.15157731
],
[
0.27398544,
0.07110562,
0.30004491
],
[
0.33325436,
0.11294995,
0.07378843
],
[
0.29015468,
-0.25667121,
-0.48088661
],
[
0.48756913,
-0.6719894,
-0.49944177
],
[
0.07878342,
-0.20987748,
-0.18963632
],
[
0.04128576,
-0.13023902,
-0.2352199
],
[
-0.46463008,
-0.16640306,
0.13088443
],
[
-0.21790856,
0.2179032,
0.25607406
],
[
-0.01707719,
0.1597122,
0.12507072
],
[
0.28772203,
0.22685344,
0.10495648
],
[
-0.1888846,
0.15424175,
-0.26220936
],
[
0.24743576,
-0.081287,
0.28613225
],
[
-0.24361611,
-0.18389069,
-0.23665494
],
[
0.1152296,
0.3872481,
-0.03530137
],
[
-0.00571197,
-0.29113631,
-0.13739532
],
[
0.10735723,
-0.01184788,
-0.10893066
],
[
-0.0585396,
-0.01751357,
-0.3086432
],
[
0.19922213,
0.11731267,
-0.15990219
],
[
-0.10047383,
-0.14507795,
0.154311
],
[
0.29253177,
0.06571936,
-0.13588105
],
[
0.15846826,
-0.31034456,
0.20941773
],
[
0.28982131,
-0.09247577,
0.02076104
],
[
0.07905399,
0.11501471,
0.0825925
],
[
-0.11761268,
0.28240079,
-0.23717853
],
[
0.20691809,
-0.05773107,
-0.426085
],
[
0.10676942,
0.46976537,
0.19426889
],
[
-0.43259602,
-0.21536054,
0.0770377
],
[
0.276252,
0.46045302,
0.18321701
],
[
-0.06761661,
0.24176322,
-0.13040821
],
[
0.48863308,
-0.26722432,
-0.09938496
],
[
-0.02074655,
0.24975437,
-0.0211683
],
[
-0.31977941,
0.19318419,
-0.18707213
],
[
-0.22458381,
-0.14714589,
-0.12702785
],
[
-0.037645,
0.05638453,
-0.03440825
],
[
-0.02037999,
-0.12087442,
-0.12754921
],
[
-0.11556683,
-0.05049446,
-0.19445558
],
[
-0.29215324,
0.07442047,
0.04657799
],
[
0.04492906,
-0.12415195,
0.02449824
],
[
0.12518818,
-0.11780423,
0.06245036
],
[
-0.12185906,
-0.00045286,
0.42056149
],
[
0.38536904,
-0.13307665,
0.06812913
],
[
-0.35895541,
-0.11950349,
0.44685341
],
[
-0.21578434,
0.21029988,
0.3031214
],
[
-0.29456161,
-0.44369267,
-0.19351678
],
[
0.30959942,
0.27822562,
-0.30535496
],
[
0.09356056,
-0.45300856,
-0.14993398
],
[
-0.20435632,
0.24709868,
-0.07072453
],
[
0.1885259,
-0.05276251,
-0.33359026
],
[
-0.02905966,
0.04099734,
0.02536927
],
[
-0.39651479,
0.12306761,
0.06341019
],
[
0.22205917,
-0.18046629,
-0.1827669
],
[
-0.19138318,
-0.10531679,
-0.00702289
],
[
0.16133831,
-0.29576302,
-0.11564531
],
[
-0.31101874,
0.68473342,
0.13836058
],
[
-0.30697572,
0.00367223,
-0.26783092
],
[
0.15307312,
-0.07591835,
0.17627644
],
[
0.06748144,
0.22540125,
0.6422185
],
[
-0.07295204,
-0.47756903,
-0.16222034
],
[
0.16381785,
0.39737165,
0.24591367
],
[
-0.01822231,
0.0376219,
-0.12391695
],
[
-0.07461247,
-0.1842832,
-0.0529642
],
[
-0.13268588,
-0.13519722,
-0.08521097
],
[
-0.36229056,
-0.31618251,
0.34151067
],
[
0.17847634,
0.04215221,
-0.05711159
],
[
-0.20414129,
0.15304956,
0.44597873
],
[
-0.10165454,
0.02298714,
0.00841935
],
[
0.07393764,
-0.09456947,
0.23900331
],
[
-0.04182915,
0.25959966,
0.0192782
],
[
-0.12279533,
0.0178651,
-0.19089263
],
[
0.22065133,
0.11777322,
-0.18722111
],
[
0.01062309,
-0.08727261,
-0.20595879
],
[
0.42009097,
0.06449819,
0.14930701
],
[
0.13302181,
-0.18713494,
0.05832327
],
[
-0.2393046,
0.14328205,
0.05306579
],
[
-0.11881595,
0.19915573,
-0.73363231
],
[
-0.15647233,
-0.07285388,
-0.27757222
],
[
-0.42102284,
-0.0218781,
-0.07960734
],
[
-0.01157625,
-0.07190227,
-0.07471255
],
[
0.0568421,
0.33292889,
0.24994324
],
[
-0.10222458,
-0.16251997,
0.00810476
],
[
0.09672951,
-0.36361285,
-0.34448917
],
[
-0.1244158,
0.08409562,
0.24703267
],
[
-0.41509359,
-0.12835094,
0.17701468
],
[
0.00837877,
-0.22963628,
-0.04860939
],
[
0.07080961,
0.11946825,
0.05428661
],
[
-0.01611365,
-0.06102044,
0.34515654
]
] |
[
[
-2.0773696059499934e-7,
5.504988923543471e-8,
-4.485695329452534e-8
],
[
5.504988923543471e-8,
-1.5959456171719425e-7,
-1.2257599788333705e-8
],
[
-4.485695329452534e-8,
-1.2257599788333705e-8,
-1.337489219325008e-7
]
] | false
| null | null | null | null | null | 0.968884
| 0.36611
| null |
CO_1115745040832941008582274
|
11157450408329410085822749182739888486818331811195929319810101626058722521658748103899170614931520653949789053788266895654302192449299359124444253199190616
|
3650215439214655148953472308400379935498982199500841683689319742692835189769395360349533992570387936961932857024975835118993019880682940981422838206737142
|
[
[
22.75615068,
0,
0
],
[
0,
23.8800616,
0
],
[
0,
0,
22.94336013
]
] |
[
[
7.53682193,
10.54874001,
15.37188013
],
[
12.509948,
11.8479666,
13.71786354
],
[
5.85120831,
8.73382616,
8.1180296
],
[
9.89302866,
11.9567939,
14.76909188
],
[
13.63464512,
9.90473057,
14.05858352
],
[
11.52330574,
15.07728047,
6.74546334
],
[
12.13081212,
17.40470248,
7.4029999
],
[
5.89963886,
12.91196535,
11.34696067
],
[
17.25004463,
10.75899134,
12.48544217
],
[
11.5772398,
17.26611867,
11.67353078
],
[
8.89661868,
10.56498056,
13.11507428
],
[
13.49674008,
8.90162571,
7.9851225
],
[
15.3424712,
9.34585145,
12.46089849
],
[
13.57762595,
7.00308816,
9.86972997
],
[
10.11504424,
7.18761218,
15.81952287
],
[
10.49876895,
13.37301087,
5
],
[
14.48590509,
16.88856609,
11.89974696
],
[
7.08032517,
7.10363198,
10.25894401
],
[
8.63576481,
10.84495605,
17.43773501
],
[
9.15781256,
8.25231591,
13.75215738
],
[
12.63098742,
15.56204907,
15.42338052
],
[
12.16038176,
10.65030383,
15.94733324
],
[
13.18177394,
5.91530581,
12.08940524
],
[
9.50322303,
8.18998866,
9.37920176
],
[
8.44580674,
15.67331602,
16.17270237
],
[
15.9764994,
10.00146624,
8.42209743
],
[
12.73992484,
9.78563496,
5.59020134
],
[
7.98587564,
14.53206947,
10.34935013
],
[
7.17059839,
12.32569145,
13.76685966
],
[
10.55791098,
16.28909193,
14.21772092
],
[
14.00243498,
11.28225575,
9.12937477
],
[
7.24254605,
16.80249771,
11.63099738
],
[
15.67899544,
7.67091163,
8.88894622
],
[
16.86924014,
9.26197257,
10.5559761
],
[
5,
13.66166346,
13.53837269
],
[
5.74382079,
12.27156641,
15.60436306
],
[
12.29694966,
11.03448179,
7.56630151
],
[
11.36999879,
7.08860941,
10.74799303
],
[
6.87404059,
10.80905105,
11.71832384
],
[
10.56231715,
10.91936723,
5.84164706
],
[
14.81098308,
15.86349759,
14.17172269
],
[
9.19179761,
5.84846878,
13.95349336
],
[
9.2693473,
15.54318023,
12.34109422
],
[
13.10989298,
12.13781611,
17.67798077
],
[
7.58540264,
15.56544018,
8.21385173
],
[
14.97132361,
8.48817583,
6.30301125
],
[
13.79891634,
13.71801646,
13.99841515
],
[
13.22378696,
15.33972651,
10.67561346
],
[
8.74622478,
14.15906378,
14.20594119
],
[
16.11099745,
13.72272891,
14.40200509
],
[
9.28661451,
17.93658414,
12.46656722
],
[
9.87428852,
14.79230125,
8.67181529
],
[
5.66985357,
15.25239465,
10.75046757
],
[
10.767215,
12.90548478,
7.31663264
],
[
9.43126853,
18.06748443,
15.29388048
],
[
9.43775617,
14.14821356,
17.94336013
],
[
12.72659175,
12.48577705,
5.51888944
],
[
6.82963822,
13.7461015,
6.3927555
],
[
11.85517,
9.36341701,
9.81861981
],
[
14.41870464,
14.18407408,
16.35114009
],
[
14.41565271,
9.22978309,
10.26728392
],
[
10.85743177,
14.54333204,
11.09257044
],
[
11.75778418,
11.79034946,
9.81136377
],
[
9.04753732,
14.77446079,
6.33230635
],
[
16.09483581,
12.36710717,
8.23127857
],
[
12.15481496,
13.92975099,
9.11901137
],
[
13.09837387,
12.99331861,
11.53891543
],
[
11.73028302,
6.90474321,
8.33806517
],
[
9.16092537,
6.6428249,
11.6266416
],
[
14.56445361,
13.63358478,
9.64840577
],
[
15.30871978,
7.19410145,
11.46101546
],
[
12.32209056,
13.05532581,
15.68562447
],
[
11.49189611,
16.26329975,
9.29708352
],
[
11.04362676,
18.8800616,
13.66644524
],
[
14.01940492,
6.53827429,
7.49071998
],
[
10.52548678,
8.91097736,
11.84167504
],
[
10.56472769,
16.33834801,
17.02355631
],
[
9.80130679,
7.01955044,
6.90849061
],
[
7.65346886,
7.23902801,
8.00116612
],
[
16.89902187,
13.94555812,
10.0506429
],
[
11.23485732,
9.85866361,
13.74541896
],
[
8.55817476,
12.09047798,
5.88372637
],
[
13.41319601,
17.63231504,
9.82882508
],
[
15.39161461,
13.10812049,
5.96856783
],
[
13.61256537,
13.16362337,
7.49074599
],
[
5.52959443,
11.06542152,
9.59280941
],
[
9.58617874,
10.88459461,
8.24588456
],
[
9.73367808,
16.91103071,
7.6521123
],
[
12.58967666,
15.42430434,
12.87859371
],
[
17.23671564,
13.14145673,
12.27229875
],
[
6.53026657,
14.57397613,
15.13444103
],
[
7.8716974,
16.599862,
14.06432051
],
[
12.20439007,
5,
9.86957556
],
[
5.64770849,
8.91265117,
10.99461299
],
[
8.38480352,
13.15474762,
8.03553632
],
[
11.29109999,
6.95657473,
13.37397537
],
[
13.78108062,
14.96667401,
5.90086062
],
[
8.07543462,
8.75922606,
11.58957251
],
[
12.06852957,
14.41909123,
17.59456782
],
[
15.92310855,
9.97648304,
14.74678523
],
[
10.40112897,
14.29059381,
15.79878966
],
[
9.8615496,
12.8091832,
9.86255232
],
[
8.50716742,
9.33370364,
6.92654994
],
[
10.96643864,
9.02219381,
7.48174049
],
[
10.84175826,
5.02223352,
11.90059534
],
[
7.53128865,
9.59179775,
9.35286131
],
[
8.77779894,
12.85539229,
12.08946707
],
[
14.1622412,
9.3850188,
16.34915614
],
[
10.88691488,
11.66163566,
12.03344533
],
[
8.07898938,
12.96913135,
16.29154204
],
[
10.60469139,
12.14370608,
17.19886572
],
[
12.31099049,
7.52591146,
6.05204835
],
[
9.3931602,
10.50994521,
10.60268959
],
[
14.52836587,
11.815436,
15.60797587
],
[
11.0678133,
13.7783786,
13.46115216
],
[
13.01472307,
17.56340054,
13.71852339
],
[
7.67203489,
12.0480971,
9.90029612
],
[
15.52086364,
15.90975317,
9.94059589
],
[
11.15125509,
9.52989155,
17.6532185
],
[
15.09361773,
14.2653638,
12.00049012
],
[
10.84585143,
18.44684527,
9.68147417
],
[
9.87137411,
9.67513017,
15.74354096
],
[
10.28561428,
8.64892527,
5.18310704
],
[
6.10385052,
13.52845125,
8.75263376
],
[
5.57450374,
16.18257187,
13.38447425
],
[
6.64746937,
9.24042931,
13.56800633
],
[
11.88615478,
17.82369085,
15.78291937
],
[
14.61823716,
10.94631086,
6.67118767
],
[
15.76438839,
14.71300874,
7.75376028
],
[
12.98297104,
8.29795748,
12.20814253
],
[
9.19157048,
16.68157678,
10.15837349
],
[
16.70442058,
15.77876726,
12.38559739
],
[
7.17240553,
6.95442469,
12.99457873
],
[
7.899333,
8.09464622,
15.81248746
],
[
6.93216292,
11.24569294,
7.57536479
],
[
9.78633691,
5.79660281,
9.3675021
],
[
13.14724158,
10.63431711,
11.72585389
],
[
5.11001972,
11.18440142,
13.24735024
],
[
14.44056649,
7.69390933,
14.06317615
],
[
13.66854602,
15.73168296,
8.22744953
],
[
7.03086569,
14.56575318,
12.63341002
],
[
15.6314984,
11.63967803,
10.82172237
],
[
12.18851473,
8.26488577,
15.27138428
],
[
15.114086,
11.79761326,
13.19510012
],
[
17.75615068,
11.54434964,
9.89772191
]
] |
[
true,
true,
true
] |
Fe145
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 145
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__142"
] | null |
data/MD/9070/MD_2809524084208063281369070.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.5125923977927407, "binding_energy_Finnis-Sinclair": -3.6305606108289874, "binding_energy_GAP_Dragoni": 0.7229301008610491, "binding_energy_our_GAP": -3.9667475205960896, "energy_EAM_Mendelev": -509.3258976799474, "energy_Finnis-Sinclair": -526.4312885702032, "energy_GAP_Dragoni": -501709.2532762193, "energy_our_GAP": -1079.8902200159323, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.559, 1.732, 2.913, 2.667, 2.116, 2.647, 2.885, 2.511, 2.802, 2.657, 2.395, 2.493, 2.312, 2.317, 2.845, 2.852, 2.615, 2.769, 2.889, 2.424, 2.505, 2.223, 2.852, 2.616, 2.676, 2.64, 2.754, 2.46, 2.348, 2.645, 2.264, 2.714, 2.805, 2.789, 2.837, 2.884, 2.207, 2.231, 2.168, 2.497, 2.764, 2.858, 2.265, 2.939, 2.872, 2.884, 2.137, 2.116, 2.256, 2.861, 2.77, 2.045, 2.898, 2.417, 2.845, 2.878, 2.814, 2.865, 2.553, 2.894, 2.319, 2.321, 1.782, 2.721, 2.517, 2.0, 2.476, 2.413, 2.439, 2.349, 2.831, 2.03, 2.034, 2.838, 2.802, 1.973, 2.766, 2.763, 2.697, 2.712, 2.02, 2.736, 2.881, 2.816, 2.209, 2.816, 2.491, 2.824, 2.306, 2.746, 2.705, 2.536, 2.915, 2.887, 2.011, 2.634, 2.899, 2.203, 2.806, 2.864, 2.13, 1.353, 2.719, 2.348, 2.855, 2.272, 2.402, 2.936, 2.312, 2.613, 2.591, 2.764, 2.066, 2.654, 2.405, 2.644, 2.058, 2.734, 2.948, 2.417, 2.917, 2.322, 2.826, 2.784, 2.869, 2.692, 2.827, 2.493, 2.798, 2.481, 2.57, 2.91, 2.871, 2.992, 2.763, 2.869, 2.378, 2.877, 2.913, 2.452, 2.152, 2.581, 2.679, 2.5, 2.868], "hash": "2809524084208063281369070297544162923957679396717213269349858279575942021204440110769566819315845243174684291218334727181488774423124904693147418332508285", "id": "MD_2809524084208063281369070"}
|
PO_4512352658612941196078439
|
4512352658612941196078439651217192404130975664655645901299995172696718360020305884495481126286317370794418037575161037165040382517985036092366902488398451
| 2025-04-16T21:13:40
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -21.614018
|
[
[
-3.33851672,
0.35302334,
0
],
[
0.73734376,
-3.27133017,
0
],
[
1.30058648,
1.45915342,
2.78090814
],
[
1.30058648,
1.45915342,
-2.78090814
]
] |
[
[
-0.000008579596255509981,
-9.078621755538075e-8,
0
],
[
-9.078621755538075e-8,
-0.000008556502093229294,
0
],
[
0,
0,
-0.000008387132263105925
]
] | false
| null | null | null | null | null | 3.399133
| 3.377198
| null |
CO_1752831801315218600927845
|
1752831801315218600927845881751307657511466325093162732880329805991572222394481350917070136616326218743622666851314058568569795188032937850196924487294021
|
1752831801315218600927845881751307657511466325093162732880329805991572222394481350917070136616326218743622666851314058568569795188032937850196924487294021
|
[
[
11.807253430000001,
0,
0
],
[
0,
11.844035949999999,
0
],
[
0,
0,
12.142609520000002
]
] |
[
[
5,
6.42360976,
6.0712697
],
[
6.60122012,
5,
6.07127191
],
[
6.8072199,
6.84400149,
7.14260952
],
[
6.80725343,
6.84403595,
5
]
] |
[
true,
true,
true
] |
Fe4
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__1"
] | null |
data/MD/3283/MD_1200816496046407420643283.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -1.913064636926432, "binding_energy_Finnis-Sinclair": -1.7049497316958757, "binding_energy_GAP_Dragoni": 1.1654634043225087, "binding_energy_our_GAP": -2.2510694511666527, "energy_EAM_Mendelev": -7.652258547705728, "energy_Finnis-Sinclair": -6.819798926783503, "energy_GAP_Dragoni": -13838.48512957841, "energy_our_GAP": -22.927362757204524, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.675, 2.671, 2.657, 2.657], "hash": "12008164960464074206432832604064637047027652241512852125126989643264871248903646329078218073347901236435049824556062040240724213627131330681251717556363870", "id": "MD_1200816496046407420643283"}
|
PO_4508815238217981948543164
|
4508815238217981948543164625498384831906226018842585909329261102094799832427069988173569925383910122763410650486754009771893942632734597975863093489883835
| 2025-04-16T21:43:25
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -461.670171
|
[
[
0.2370264,
0.07608947,
-0.02608658
],
[
0.12781027,
-0.21617043,
0.29487231
],
[
0.071503,
0.07511818,
-0.16256835
],
[
-0.04819196,
0.09543669,
0.09269747
],
[
0.23520886,
0.09691254,
0.09255608
],
[
-0.06595738,
-0.084638,
0.12352787
],
[
-0.32630202,
0.25663697,
-0.22912472
],
[
0.4489106,
0.31321388,
-0.19501431
],
[
-0.45460967,
0.25630927,
0.23304219
],
[
0.38093089,
0.00209336,
0.20210522
],
[
0.22399727,
0.67363308,
-0.82011352
],
[
-0.08840434,
0.21702115,
0.25676851
],
[
-0.10638293,
-0.1080851,
0.07914805
],
[
-0.08474453,
-0.15572346,
-0.24260156
],
[
-0.28716755,
-0.02698323,
-0.22871828
],
[
0.00001454,
-0.2192717,
0.3551843
],
[
0.34151006,
0.22791326,
-0.61748964
],
[
-0.04336803,
-0.15843021,
-0.08951897
],
[
-0.0857166,
0.21598053,
-0.12489882
],
[
-0.2387482,
0.14634923,
-0.16030524
],
[
-0.16340817,
-0.42778022,
-0.12840423
],
[
0.53656383,
0.25587972,
-0.10899769
],
[
0.16567924,
-0.44944355,
0.05726489
],
[
-0.23914781,
-0.57841814,
0.04813246
],
[
-0.03792958,
-0.03566236,
0.19610597
],
[
-0.06996117,
0.22140427,
-0.16225552
],
[
0.02421,
-0.39320915,
-0.41766954
],
[
0.25581724,
0.27733267,
0.1976673
],
[
0.00934518,
-0.27832034,
-0.09048956
],
[
0.02105225,
-0.02878861,
-0.00464247
],
[
-0.18347722,
0.00104213,
0.02622165
],
[
0.10057922,
-0.64789119,
-0.08106455
],
[
0.2274309,
0.05982251,
0.08018801
],
[
0.5734051,
-0.65798237,
0.26479509
],
[
0.04330199,
0.08217054,
-0.01590731
],
[
-0.02323525,
-0.17343178,
-0.02808328
],
[
0.19069845,
0.36371541,
0.26523509
],
[
0.14639434,
0.16029682,
-0.06869222
],
[
-0.15997184,
0.04180845,
-0.25074235
],
[
0.02400813,
-0.11202117,
0.20269847
],
[
0.04037729,
-0.33476554,
0.26727687
],
[
0.23376133,
-0.15279699,
-0.15922746
],
[
-0.32735078,
0.38987827,
0.48499322
],
[
0.30240263,
0.53129629,
-0.04595544
],
[
0.31602065,
0.08054989,
-0.25250843
],
[
-0.03391216,
-0.1816256,
0.14083668
],
[
0.37818681,
-0.21566685,
-0.54786393
],
[
0.06372559,
-0.16447114,
-0.23982959
],
[
-0.17697137,
0.29082556,
-0.05093158
],
[
-0.79140675,
-0.27856785,
0.72024275
],
[
-0.05534166,
-0.02760268,
-0.06720267
],
[
-0.04659805,
-0.05468858,
-0.09517834
],
[
-0.87440024,
-0.54945889,
-0.31328257
],
[
-0.01896626,
0.94597259,
0.92394425
],
[
0.26162781,
-0.27994679,
-0.02852154
],
[
0.00209824,
0.45418905,
0.23877436
],
[
0.01254411,
-0.20292129,
0.13919061
],
[
-0.08183293,
0.09793922,
-0.1770881
],
[
0.27498894,
-0.02688492,
0.53188944
],
[
-0.20421959,
0.2542148,
-0.00528564
],
[
0.03943742,
-0.03177672,
0.29818121
],
[
-0.23522378,
0.29426571,
0.06215461
],
[
-0.358686,
0.13070469,
-0.67365088
],
[
-0.39893476,
-0.33259139,
0.03421995
]
] |
[
[
-3.4685578961906504e-7,
-1.8581923983451983e-8,
-1.572970123987111e-8
],
[
-1.8581923983451983e-8,
-3.372156338204556e-7,
3.2774283487162596e-8
],
[
-1.572970123987111e-8,
3.2774283487162596e-8,
-3.3582006624244304e-7
]
] | false
| null | null | null | null | null | 1.322459
| 0.425636
| null |
CO_6000490209365831057136470
|
6000490209365831057136470275415080327976842079553215056832990895552022904745048686456439573421529955122027658070641076643187747686645054051899357035259850
|
7854266798174254148054143287251809776173360732214264752495129488528785263174225218140164240153202996989116962060869190525460601993613112003964418381059034
|
[
[
18.89011592,
0,
0
],
[
0,
19.632546720000004,
0
],
[
0,
0,
19.15824037
]
] |
[
[
5.96535423,
6.85163926,
10.67049359
],
[
11.96269609,
7.06233852,
12.06533033
],
[
12.50308242,
10.23140655,
6.92456154
],
[
5.97148489,
10.72140348,
12.21630695
],
[
8.59409799,
11.3949208,
5.80776265
],
[
7.66127721,
6.80250679,
12.70000398
],
[
6.70531022,
12.10149975,
7.4788109
],
[
11.19180564,
11.06710395,
9.14648996
],
[
7.25887978,
13.36271899,
9.45350821
],
[
7.21666451,
10.99901488,
9.87760708
],
[
9.70589212,
8.48989196,
12.17814674
],
[
13.30401871,
10.77451267,
12.25371153
],
[
5.44369537,
8.30400768,
12.63724657
],
[
6.78693659,
7.93287162,
6.82441992
],
[
9.21351288,
14.48868127,
11.8821925
],
[
9.86157761,
7.40166271,
14.06359429
],
[
10.06703891,
9.98385611,
7.34064491
],
[
7.62714477,
5,
10.84216641
],
[
9.21940482,
14.63254672,
9.32166042
],
[
5.46951662,
10.02702382,
8.0396962
],
[
9.37315096,
9.67954685,
9.85846437
],
[
13.53527623,
9.93413716,
9.36770443
],
[
10.83141499,
11.0311904,
11.99152248
],
[
8.42598938,
7.1396131,
10.39681149
],
[
9.66947355,
10.13573991,
14.14498209
],
[
12.43546503,
12.39354571,
10.60353724
],
[
9.12747113,
6.21402117,
6.42878471
],
[
9.31499926,
12.50832623,
13.39114046
],
[
9.52813038,
5.35923092,
9.19333478
],
[
13.45927012,
8.01897111,
7.41624572
],
[
5.09559169,
9.31622766,
10.35885473
],
[
9.02894003,
12.06031826,
8.34822454
],
[
13.89011592,
8.49747777,
11.66811682
],
[
10.61537835,
7.38959419,
10.09690132
],
[
6.49675657,
10.12754659,
5.73520622
],
[
5,
7.57995448,
8.51689077
],
[
9.5980855,
12.529854,
10.60960651
],
[
7.31247111,
11.39121233,
14.12022632
],
[
8.76423021,
8.75731468,
5.65519238
],
[
11.68700432,
11.46949039,
14.15824037
],
[
11.8575575,
9.31471147,
10.83915835
],
[
13.15737948,
12.15827046,
8.24484365
],
[
8.51423056,
10.72249505,
12.02741018
],
[
10.91757212,
12.05031247,
6.59035525
],
[
11.36646282,
13.34882184,
12.6033045
],
[
9.83707664,
5.84640032,
11.88982974
],
[
11.5435951,
8.71930882,
8.54513828
],
[
11.12819089,
8.04767013,
6.20847853
],
[
5.14709774,
11.81692743,
10.02185918
],
[
7.35114071,
8.92123712,
11.33946927
],
[
10.69989193,
10.18738442,
5
],
[
11.77302683,
5.28032829,
10.31893728
],
[
7.09362724,
8.53767986,
9.13971642
],
[
9.20382953,
7.70534678,
7.97512485
],
[
11.40590383,
6.34479846,
7.95310401
],
[
11.11987055,
13.43130217,
8.52631507
],
[
11.31909954,
14.62160055,
10.57361133
],
[
8.84706208,
13.7762223,
6.99191151
],
[
11.81904786,
9.09712872,
13.34517027
],
[
7.2997122,
12.7677562,
11.83980056
],
[
7.54856069,
9.02477428,
13.70704383
],
[
13.1322408,
7.23620457,
9.727079
],
[
7.87864084,
9.99882837,
7.68167049
],
[
7.2763343,
6.13474635,
8.4490022
]
] |
[
true,
true,
true
] |
Fe64
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__61"
] | null |
data/MD/4883/MD_7325570547462444612214883.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.3915108624471, "binding_energy_Finnis-Sinclair": -3.522337531138875, "binding_energy_GAP_Dragoni": 0.9418242406254649, "binding_energy_our_GAP": -3.766510944433451, "energy_EAM_Mendelev": -217.0566951966144, "energy_Finnis-Sinclair": -225.429601992888, "energy_GAP_Dragoni": -221430.07497973117, "energy_our_GAP": -463.82605968434746, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.86, 2.778, 2.783, 2.792, 2.884, 2.9, 2.886, 2.466, 2.768, 2.514, 2.499, 2.944, 2.929, 2.82, 2.902, 2.914, 2.32, 2.95, 2.827, 2.858, 2.493, 2.906, 2.457, 2.265, 2.811, 2.758, 2.931, 2.737, 2.855, 2.95, 2.811, 2.415, 2.891, 2.329, 2.936, 2.936, 2.663, 2.914, 2.852, 2.894, 2.422, 2.892, 2.371, 2.797, 2.837, 2.884, 2.272, 2.861, 2.941, 2.295, 2.944, 2.943, 2.297, 2.482, 2.895, 2.701, 2.906, 2.895, 2.831, 2.827, 2.773, 2.834, 2.286, 2.916], "hash": "7325570547462444612214883015749119063977615738401285011689084593912628590742176600423135994393626189250820455989536089037416490130810982794831069547169561", "id": "MD_7325570547462444612214883"}
|
PO_5086520513159523181124435
|
5086520513159523181124435622632668933256804600898914427129001394079310987430144170594502673727256733937921852362351751903666936799908050253506688453970386
| 2025-04-16T16:23:19
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -260.803242
|
[
[
0.05415126,
0.04094629,
0.04673393
],
[
-0.22711761,
0.06364445,
-0.05544073
],
[
-0.41545757,
0.11407601,
1.13532099
],
[
0.06826005,
0.08588868,
-0.09785704
],
[
-0.04264035,
0.08487537,
-0.19457894
],
[
0.10455166,
0.03087027,
0.35409569
],
[
0.01414155,
0.02748731,
0.00562004
],
[
-0.10755108,
-0.04081505,
0.34055853
],
[
-0.21234457,
-0.26092464,
-0.13912142
],
[
-0.18186641,
0.07422282,
-0.21559376
],
[
-0.01097381,
-0.18972488,
-0.15395459
],
[
-0.04154544,
0.16714824,
-0.09956195
],
[
-0.27837831,
-0.09109862,
-0.48322182
],
[
0.49140965,
-0.32873043,
-0.78327505
],
[
0.29206147,
-0.46542352,
0.1084531
],
[
-0.03735302,
0.13563162,
-0.05218905
],
[
-0.05486078,
-0.1149465,
-0.06661398
],
[
-0.15258436,
-0.08089613,
0.04954135
],
[
0.21905229,
0.1525103,
-0.11082932
],
[
-0.03142552,
-0.08643188,
0.09104444
],
[
0.14062885,
0.24650224,
-0.0215718
],
[
0.06067544,
0.11646008,
0.09420355
],
[
-0.03365013,
0.19647352,
0.10216517
],
[
-0.17010229,
-0.25604004,
0.11604437
],
[
0.60935199,
0.83164757,
0.18405832
],
[
0.22741244,
-0.47793468,
-0.11221817
],
[
-0.14006949,
-0.0952534,
0.05684796
],
[
0.16106312,
-0.09014115,
0.04353209
],
[
-0.00369264,
-0.07791406,
-0.10002018
],
[
-0.18860134,
0.20122661,
-0.00980564
],
[
0.12454178,
0.08107213,
-0.00198905
],
[
-0.01270055,
-0.05947487,
0.14010563
],
[
-0.04605854,
0.04374117,
-0.13283067
],
[
-0.03361698,
-0.0523328,
-0.0662288
],
[
-0.13730494,
0.00798444,
0.04320173
],
[
0.17895413,
0.07673861,
-0.01659073
],
[
-0.18635994,
-0.01106508,
0.0019658
]
] |
[
[
1.0346452348047238e-7,
-6.8128456959583045e-9,
-2.8965871122182664e-8
],
[
-6.8128456959583045e-9,
4.8550899963111414e-8,
-6.729256870871589e-10
],
[
-2.8965871122182664e-8,
-6.729256870871589e-10,
1.81042089980051e-8
]
] | false
| null | null | null | null | null | 1.21432
| 0.302311
| null |
CO_1578282327300840994255636
|
15782823273008409942556369231260230220881641482180438644739095744525972084761540087201919488701844956126098619654229346556865698903326471766136658403658
|
2545985635293745702948006606251598185226604304090381421334530725602881919836697123607419966062148701182911751563523149890680455970386134472674784638691301
|
[
[
18.21482567999999,
0,
0
],
[
0,
16.616581499999995,
0
],
[
0,
0,
17.009312759999993
]
] |
[
[
9.73915106,
7.78914576,
11.98920744
],
[
7.36649127,
8.13459784,
5.70759688
],
[
8.52657858,
8.71693987,
10.04082299
],
[
6.72767294,
5.56290688,
8.79272908
],
[
6.60630293,
10.24535464,
10.41028158
],
[
8.46943084,
7.27796639,
7.94964939
],
[
5.90088406,
7.43971788,
7.43003826
],
[
10.54390117,
5.54121052,
7.30742006
],
[
9.32609993,
9.40101475,
6.08391701
],
[
10.41554638,
7.16713437,
9.54213172
],
[
9.08511816,
5.02220492,
9.11420194
],
[
11.17788885,
11.36059535,
9.08920681
],
[
6.31541828,
7.83289702,
9.74426309
],
[
10.87927872,
7.90508266,
7.25332285
],
[
6.50886932,
11.6165815,
8.03600926
],
[
9.5571458,
6.89581455,
5.49906102
],
[
8.69669508,
10.21157663,
11.99721875
],
[
12.24225953,
6.54764616,
5.82302544
],
[
5,
9.5866113,
8.72473389
],
[
7.40702052,
10.84591737,
5.80879423
],
[
7.83503364,
5.5162336,
6.63594886
],
[
13.21482568,
8.62172672,
6.6957293
],
[
11.595905,
5,
9.46996112
],
[
12.74103532,
6.73959505,
8.29627202
],
[
9.84968777,
9.49667824,
8.43608802
],
[
8.05492171,
6.47966528,
10.70106037
],
[
12.24134765,
7.29262804,
10.83955628
],
[
5.48180075,
9.65947567,
6.41394612
],
[
11.4982598,
10.37168518,
6.8553599
],
[
7.42697347,
9.51419475,
7.96137108
],
[
7.14781087,
8.37823197,
12.00931276
],
[
10.71954863,
9.62517483,
10.74856907
],
[
12.2798368,
9.05726831,
8.96374641
],
[
8.72571555,
11.20599192,
9.73971878
],
[
9.12872232,
11.55926491,
7.37493137
],
[
10.20119567,
5.51205431,
11.34871075
],
[
11.42229819,
8.66563191,
5
]
] |
[
true,
true,
true
] |
Fe37
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 37
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__34"
] | null |
data/MD/8928/MD_2169605741284740293718928.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.2605169251368675, "binding_energy_Finnis-Sinclair": -3.3777565861540997, "binding_energy_GAP_Dragoni": 1.1640658813544178, "binding_energy_our_GAP": -3.5834067244427743, "energy_EAM_Mendelev": -120.6391262300641, "energy_Finnis-Sinclair": -124.9769936877017, "energy_GAP_Dragoni": -128006.03915695011, "energy_our_GAP": -261.37458461535834, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.868, 2.861, 2.333, 2.808, 2.834, 2.568, 2.841, 2.758, 2.582, 2.496, 2.822, 2.898, 2.681, 2.375, 2.942, 2.848, 2.882, 2.895, 2.827, 2.837, 2.853, 2.911, 2.872, 2.822, 2.154, 2.71, 2.945, 2.834, 2.843, 2.576, 2.863, 2.77, 2.772, 2.766, 2.884, 2.849, 2.903], "hash": "2169605741284740293718928636007354899670867943869823256320263651980550025728529104134067417878674415635155138146038350313757404176743614055081301033186847", "id": "MD_2169605741284740293718928"}
|
PO_5088119923042040817446216
|
5088119923042040817446216704966049726868615681697623609721524530871926867958341303125320245381914570398691851545167281844303167513599784722719227758661052
| 2025-04-16T21:14:40
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -1,381.786548
|
[
[
0.11688844,
0.44518016,
-0.22659274
],
[
0.22146267,
-0.0630573,
-0.26918922
],
[
0.23552788,
-0.13521327,
0.0454514
],
[
-0.04007482,
-0.18047892,
-0.05335897
],
[
-0.06590613,
0.20875925,
0.55090598
],
[
-0.12622977,
-0.05726117,
-0.06848128
],
[
-0.35214128,
0.10506842,
-0.56054964
],
[
0.08676679,
-0.25664381,
0.19982758
],
[
0.18623146,
0.10977842,
0.0200246
],
[
-0.36283038,
0.40874744,
0.33191688
],
[
-0.22763781,
0.22775758,
-0.16739698
],
[
-0.36849178,
-0.2747681,
0.62752058
],
[
0.20364753,
0.01033286,
-0.17145615
],
[
-0.45885484,
0.4385363,
-0.1791133
],
[
0.8786709,
0.64486745,
0.08161082
],
[
-0.46538906,
0.1800161,
-0.02390512
],
[
0.36925342,
0.07526424,
-0.19973218
],
[
0.19185684,
0.13157561,
-0.40966672
],
[
-0.48275035,
-0.38830595,
-0.49057888
],
[
-0.01725083,
0.00704743,
0.56714949
],
[
0.28073494,
0.5267182,
-0.37325983
],
[
0.1520178,
-0.10157483,
-0.18629797
],
[
0.10253549,
-0.04855527,
0.1480239
],
[
-0.13518134,
-0.02270054,
0.64071136
],
[
-0.23039015,
-0.06200756,
0.05700961
],
[
-0.03290165,
-0.16126693,
0.1496963
],
[
-0.18444165,
0.09301413,
-0.02694796
],
[
0.24124463,
0.28420178,
0.17767844
],
[
-0.14688693,
0.03244746,
0.0187677
],
[
-0.20570695,
0.27813256,
-0.03397077
],
[
-0.61901296,
-0.36471089,
0.04694407
],
[
-0.14325643,
0.37006788,
-0.91435064
],
[
-0.3801496,
-0.23800798,
0.44558771
],
[
-0.06852307,
-0.20385606,
-0.39533608
],
[
0.09852608,
-0.25798399,
-0.11901337
],
[
-0.29028319,
-0.11794316,
0.18721967
],
[
0.87570102,
0.2254259,
0.47607829
],
[
-0.15694023,
0.40248085,
0.02331609
],
[
-0.50462324,
-0.48477195,
-0.00148354
],
[
0.36444447,
0.13222694,
0.02084789
],
[
0.50497159,
0.17907891,
0.09718742
],
[
-0.38996414,
-0.00587606,
-0.08445709
],
[
0.00508386,
0.35308053,
-0.29192567
],
[
-0.19872373,
0.10575888,
0.0751288
],
[
-0.09932248,
-0.15903401,
0.09080833
],
[
-0.42388517,
-0.06629808,
0.16231038
],
[
0.09875749,
0.07589558,
-0.46570766
],
[
-0.24071538,
-0.43372635,
0.0078235
],
[
0.09534489,
-0.11177135,
-0.25868295
],
[
-0.24928565,
-0.07414138,
0.47185965
],
[
-0.35823786,
-0.01861251,
0.29889562
],
[
-0.16907197,
-0.39767789,
0.12377125
],
[
0.49692111,
0.02839611,
-0.15535001
],
[
0.06899934,
-0.32842147,
0.2818093
],
[
-0.09366243,
-0.21392866,
0.07027546
],
[
0.23659888,
-0.42584432,
0.17037229
],
[
0.10284722,
0.03265613,
0.29095
],
[
0.24366321,
0.18455621,
-0.10615843
],
[
-0.77651823,
-1.04733432,
-0.11252357
],
[
-0.18677878,
-0.33026193,
-0.19479472
],
[
0.49032172,
0.21294709,
0.27708644
],
[
-0.43514418,
0.31409555,
0.17350024
],
[
0.09691465,
-0.22504651,
0.24075119
],
[
0.06049057,
0.30700164,
0.22035363
],
[
0.10369454,
0.00958201,
-0.27418479
],
[
0.38377552,
-0.14268181,
-0.05074626
],
[
0.00060361,
0.34410749,
-0.01562928
],
[
0.1127267,
0.35712831,
0.16016614
],
[
-0.15405458,
-0.08181875,
0.39413769
],
[
-0.15198562,
-0.56721744,
-0.38624489
],
[
-0.4798168,
0.37360465,
-0.11456917
],
[
-0.05163192,
-0.5392774,
-0.01699856
],
[
-0.00211028,
-0.03924986,
-0.22149597
],
[
0.09442984,
0.14694354,
0.08384001
],
[
0.0900127,
-0.13463726,
0.02843063
],
[
-0.03333979,
0.29002621,
0.34325421
],
[
-0.06912661,
0.35962786,
-0.06400284
],
[
0.05235016,
-0.02786038,
0.09170196
],
[
0.11261858,
-0.23653904,
0.23689942
],
[
-0.23986379,
-0.03751289,
0.0793274
],
[
0.19625666,
-0.13609273,
0.12901242
],
[
0.0575295,
0.1920692,
0.15558149
],
[
-0.28774811,
-0.12572317,
-0.06071231
],
[
0.11844272,
0.40394389,
-0.40588425
],
[
-0.35087828,
0.21420101,
-0.02802079
],
[
0.21760708,
-0.16151274,
0.10969782
],
[
0.23368815,
0.0793889,
0.25441178
],
[
0.1215183,
-0.32498279,
-0.06713608
],
[
0.14824305,
-0.34898895,
0.2119669
],
[
-0.0090955,
-0.12234756,
-0.36003006
],
[
0.29654484,
-0.1868665,
0.01212956
],
[
-0.22943258,
-0.18975155,
0.31499056
],
[
0.36403193,
0.65162173,
-0.16334413
],
[
-0.03309478,
-0.36288268,
0.22273035
],
[
-0.01191057,
-0.04297596,
0.28241193
],
[
-0.41080953,
0.09370136,
-0.08966885
],
[
-0.1605879,
0.00646661,
0.04968308
],
[
0.28709292,
0.22420513,
0.34273396
],
[
-0.00243087,
0.06534102,
-0.52135037
],
[
0.15468594,
0.15999063,
-0.14571704
],
[
0.29324216,
0.43108689,
0.18593564
],
[
-0.04012638,
0.40559149,
-0.16413331
],
[
-0.01123059,
-0.12086178,
0.18802137
],
[
0.0689596,
-0.37002431,
-0.16279748
],
[
0.03207994,
-0.34361156,
-0.5098306
],
[
0.74864395,
-0.09808073,
0.15392661
],
[
-0.00307179,
-0.33334209,
0.23814698
],
[
0.71011989,
-0.14819616,
-0.49390518
],
[
0.34356437,
-0.41156027,
0.07959133
],
[
0.31802002,
-0.13608325,
-0.19855382
],
[
0.09987349,
0.09400576,
-0.09774345
],
[
-0.21620154,
0.06642958,
0.02924479
],
[
-0.05369855,
-0.10206027,
0.62517534
],
[
0.1820614,
-0.0324798,
0.20547913
],
[
0.30387786,
-0.38584964,
-0.27496028
],
[
0.20607648,
0.12236558,
0.13480486
],
[
-0.39248852,
-0.03150936,
-0.41125725
],
[
-0.36227922,
0.41189813,
0.54968625
],
[
0.13104534,
0.29583185,
0.12880796
],
[
0.49619241,
1.13585133,
-0.64614179
],
[
-0.06440672,
-0.14880752,
-0.11955121
],
[
-0.05003839,
0.03163662,
-0.02271902
],
[
-0.13131357,
-0.13773443,
-0.0800292
],
[
0.29659113,
-0.26633374,
0.06602455
],
[
0.31712578,
0.3204419,
0.22988473
],
[
0.07614616,
0.22033103,
-0.33490225
],
[
-0.1805729,
0.13022472,
-0.11767967
],
[
0.19401052,
0.19060631,
0.20727113
],
[
0.14764934,
-0.05240343,
-0.10604482
],
[
0.27072979,
-0.07771688,
0.34693486
],
[
0.10508032,
-0.12974809,
-0.13860747
],
[
0.13817642,
0.09244911,
-0.06250392
],
[
0.02157589,
0.11995644,
0.07921972
],
[
-0.05725284,
-0.13638803,
0.07946476
],
[
-0.37646308,
-0.09089593,
0.21874401
],
[
-0.27498667,
0.16711503,
-0.08046416
],
[
-0.04626255,
-0.36067967,
-0.00627178
],
[
-0.34963408,
0.1190724,
-0.08468625
],
[
0.08711034,
-0.28320549,
0.12697763
],
[
-0.42201637,
0.40555342,
-0.13057422
],
[
-0.33041682,
-0.12048592,
0.25837508
],
[
-0.02303508,
0.05040677,
0.01934384
],
[
-0.24960844,
0.11789299,
-0.06547417
],
[
0.21092995,
-0.17064486,
0.20284026
],
[
0.39154078,
0.26281571,
-0.37218758
],
[
0.50504895,
-0.1744721,
-0.01884334
],
[
-0.37003198,
0.12012809,
-0.3038476
],
[
-0.12418265,
-0.07161906,
0.29209897
],
[
0.07554297,
0.01945714,
0.44748207
],
[
0.19780563,
0.16602975,
-0.41796662
],
[
-0.23637101,
0.16211591,
-0.10946511
],
[
0.11024564,
0.40463628,
-0.11133192
],
[
0.07020365,
-0.44321807,
0.43439197
],
[
0.12072951,
0.11976567,
-0.07586367
],
[
-0.95467606,
-0.89093484,
-0.10848342
],
[
0.11130989,
0.27719187,
0.24463601
],
[
-0.18748787,
0.06834524,
0.02173555
],
[
-0.21235431,
0.13241236,
0.32145322
],
[
-0.15199509,
0.05192058,
-0.18689337
],
[
-0.02281512,
-0.14587618,
-0.40559776
],
[
-0.30726987,
-0.12381751,
0.19469392
],
[
0.02359542,
-0.22322098,
-0.23114893
],
[
-0.21888518,
0.05061577,
-0.26573898
],
[
-0.12654752,
0.08447698,
0.32204829
],
[
0.09998819,
0.30739651,
0.00407307
],
[
0.02162515,
0.14878211,
0.20705089
],
[
0.58092271,
0.20936018,
0.17549622
],
[
-0.14620827,
-0.05216928,
-0.45316805
],
[
-0.265442,
-0.03336695,
0.29258885
],
[
-0.06817753,
-0.23564257,
-0.41344616
],
[
-0.14983589,
-0.27303755,
-0.38603251
],
[
0.1161138,
0.11297906,
-0.0668598
],
[
0.33322639,
0.13092008,
-0.31016386
],
[
0.07380825,
0.01007209,
-0.04858752
],
[
-0.54824832,
-0.53266616,
-0.31016302
],
[
0.5860487,
-0.04032973,
-0.06659937
],
[
-0.53867742,
0.03782251,
0.24568349
],
[
-0.00118667,
0.0247033,
-0.11422671
],
[
0.20864952,
-0.01530474,
0.00212733
],
[
0.63356686,
0.23615481,
-0.11562458
],
[
0.19440159,
-0.14592189,
0.1574466
],
[
-0.12090047,
-0.36875254,
0.18196774
],
[
-0.15170913,
0.07806821,
-0.32788027
],
[
0.05242039,
0.05066145,
0.02147508
],
[
0.34523426,
0.02641324,
-0.23766076
]
] |
[
[
-3.6427148645987193e-7,
-7.186520116894381e-8,
-1.1043097829988663e-9
],
[
-7.186520116894381e-8,
-3.344302096779728e-7,
-1.9998796836405066e-8
],
[
-1.1043097829988663e-9,
-1.9998796836405066e-8,
-3.586186777288515e-7
]
] | false
| null | null | null | null | null | 1.397807
| 0.426982
| null |
CO_6533425117916697128364000
|
6533425117916697128364000628314244266257661162056048195164725743262183893307414801434357288152701323464657851835252805621438310676941966416589965138642716
|
687269507005837599224517411055835961044138929084440032266349921373136344101389122497353207994497116254900187942520134321039193318538540555629252016971634
|
[
[
24.07650341,
0,
0
],
[
0,
25.37082315,
0
],
[
0,
0,
23.95145837
]
] |
[
[
12.68628191,
10.8948095,
14.44962068
],
[
13.97856688,
14.68774734,
5.2560214
],
[
17.4311322,
8.17007456,
12.37147728
],
[
10.57470417,
16.31194604,
8.12113102
],
[
8.19952942,
19.1470074,
12.68146087
],
[
10.90745393,
5.72544559,
9.84902396
],
[
7.64221683,
8.29962486,
12.30431778
],
[
13.44480957,
7.16051065,
12.32048191
],
[
16.04926664,
10.62140705,
16.8763453
],
[
13.12541869,
18.05580145,
12.03421193
],
[
10.3087244,
18.67530731,
8.47610829
],
[
8.26113199,
15.40616849,
14.07464242
],
[
15.33524405,
15.9497193,
9.70377405
],
[
11.9385891,
12.95845136,
15.62718764
],
[
14.30435144,
10.86170163,
12.3987004
],
[
12.08578293,
16.64417217,
15.78558634
],
[
9.88755091,
12.57239151,
11.21394726
],
[
15.10333074,
10.7330327,
14.69372909
],
[
11.45375322,
9.15210826,
6.66907132
],
[
15.62499722,
13.62436068,
7.11870657
],
[
12.26854463,
11.6602671,
11.69696996
],
[
13.58287215,
8.81492684,
10.36793781
],
[
14.36100259,
5,
11.89855872
],
[
11.69253293,
11.66742139,
6.63218239
],
[
11.95461367,
5.27368941,
12.08084031
],
[
11.96711279,
10.90775516,
16.82800405
],
[
16.06087908,
13.12539892,
15.68985067
],
[
14.13185943,
18.80106499,
15.71945569
],
[
13.71129641,
9.90546088,
6.17510513
],
[
6.60401164,
16.39887666,
8.98257902
],
[
14.07033406,
11.84091289,
7.79982214
],
[
16.25426812,
11.66498355,
8.87070644
],
[
16.2321466,
12.78542195,
13.2279294
],
[
10.65927846,
14.95965383,
14.72395324
],
[
8.34054168,
12.93585344,
9.366144
],
[
15.99543167,
14.63721867,
11.55133127
],
[
10.62887802,
13.92031258,
7.77368544
],
[
11.11870993,
14.59423031,
17.10160999
],
[
12.59655402,
15.42171085,
9.12967094
],
[
17.1858894,
18.62059292,
12.27272278
],
[
17.62511294,
16.24156298,
10.54645896
],
[
6.2255557,
10.22908347,
11.66480749
],
[
12.14499106,
12.61269329,
9.44818191
],
[
6.74438971,
13.12640272,
7.58689587
],
[
15.99177166,
9.57340741,
10.53382807
],
[
8.69964024,
13.05610068,
13.53661473
],
[
9.61094982,
15.33557845,
6.04395154
],
[
15.61248464,
6.68591204,
13.67714166
],
[
18.26005869,
10.15403066,
11.05742127
],
[
11.95407791,
8.68565606,
17.71403467
],
[
9.87744021,
8.70793519,
12.31007378
],
[
10.93732817,
5.1696405,
14.52441866
],
[
8.19749368,
10.73958408,
13.03226485
],
[
7.19455254,
13.07831507,
17.43495262
],
[
16.46135314,
8.80963259,
14.86342027
],
[
9.19343952,
17.06454997,
11.94784262
],
[
11.28381323,
17.03481014,
10.4710778
],
[
14.6552171,
19.57459292,
11.021171
],
[
12.05087512,
14.33862937,
11.24832027
],
[
15.89111367,
8.57469169,
6.62499829
],
[
10.06216576,
14.67154192,
9.93557649
],
[
15.08409588,
8.75638339,
12.61762941
],
[
6.30704646,
14.31895083,
12.84719409
],
[
12.79832466,
17.98488483,
17.55470694
],
[
10.66497385,
17.75862107,
6.17331269
],
[
16.63375839,
10.43885981,
12.84015203
],
[
14.93941759,
13.79230637,
17.79515089
],
[
17.99326519,
13.84934607,
14.23801293
],
[
11.48387321,
7.88438916,
8.80357278
],
[
6.19051014,
11.60581277,
9.68958909
],
[
14.02020584,
9.31309178,
16.52769289
],
[
10.1507106,
11.61578808,
8.62747751
],
[
7.7211892,
18.88417964,
8.72279858
],
[
16.20069271,
13.12577787,
5
],
[
14.09285748,
11.99940232,
16.51822741
],
[
9.93117036,
19.85931167,
14.27767498
],
[
8.88167178,
16.86179346,
9.60771346
],
[
16.83597132,
15.46658048,
15.72246613
],
[
14.74903135,
16.65485265,
16.3938789
],
[
5,
12.66265938,
11.54052424
],
[
17.68212846,
7.88131834,
9.96870499
],
[
17.90458615,
12.11895077,
7.21989113
],
[
14.12615838,
13.24827082,
11.89537204
],
[
6.57642951,
13.44653839,
15.18640922
],
[
9.80559982,
9.77678417,
17.00248661
],
[
9.46332469,
10.60590786,
6.30026227
],
[
18.5398212,
12.21896009,
9.64188161
],
[
13.83752275,
16.96828657,
14.06155889
],
[
14.926149,
7.13117559,
15.96442717
],
[
15.32756568,
15.05640869,
13.93706241
],
[
18.22525498,
13.97486209,
11.41944409
],
[
12.79711611,
14.76324207,
13.61474911
],
[
12.97296501,
13.72239318,
7.3350551
],
[
12.55643806,
17.89824398,
7.78446141
],
[
13.37850416,
5.70293576,
14.18773823
],
[
7.21854266,
15.43701827,
16.61662139
],
[
7.06076681,
9.01709494,
9.61654551
],
[
17.50894984,
11.27815165,
14.97775816
],
[
15.6517033,
6.93735239,
11.20455157
],
[
13.75164679,
17.56140967,
9.82449648
],
[
13.72787232,
15.73559979,
11.58610179
],
[
16.30952127,
18.23034239,
9.84617301
],
[
8.96216113,
14.62652439,
18.18677384
],
[
14.83749828,
9.73220042,
8.35714376
],
[
12.14372797,
18.88361281,
14.43634346
],
[
8.92586948,
13.77266215,
15.84712979
],
[
12.44899333,
6.97193393,
16.03774505
],
[
18.49358174,
11.9398901,
12.77018172
],
[
14.42554775,
13.7314981,
9.52348035
],
[
7.76238659,
10.93085905,
8.04498905
],
[
15.25097748,
17.9120795,
7.69592169
],
[
12.43043374,
10.16228923,
8.49885414
],
[
10.46738197,
10.81042675,
12.77510083
],
[
10.78658127,
18.93806962,
12.3001026
],
[
17.03063229,
16.27439805,
8.10577692
],
[
14.31049158,
15.74560447,
7.55480878
],
[
14.03536003,
12.85078392,
14.21756103
],
[
16.42389579,
12.12573992,
11.0216767
],
[
14.75122431,
19.21432459,
13.42982074
],
[
11.18687403,
7.17606079,
13.77951351
],
[
13.89703328,
17.32492999,
5.76105601
],
[
11.05692394,
10.01157469,
10.4203892
],
[
6.60978954,
9.42220035,
14.31196808
],
[
9.98631834,
7.42892032,
16.13042527
],
[
17.43534637,
15.97727888,
13.03496399
],
[
16.00835076,
15.83307892,
5.93238015
],
[
8.27983358,
14.9389761,
8.15395868
],
[
9.67169653,
17.50113071,
14.26320978
],
[
16.18424428,
17.53168859,
14.49964235
],
[
7.3743334,
12.55896925,
11.53526975
],
[
11.57301719,
16.6613598,
13.04729508
],
[
16.89937202,
14.02536741,
9.24207783
],
[
15.93542539,
11.03672023,
6.37935849
],
[
7.91296707,
10.8733898,
17.97492702
],
[
7.0886471,
17.89123476,
10.80910152
],
[
12.77095393,
20.37082315,
12.51758362
],
[
11.50081491,
7.58948209,
11.12773849
],
[
8.50057564,
17.22172106,
7.198929
],
[
13.60063926,
10.78390918,
18.53016164
],
[
10.29026077,
11.34444134,
15.06082527
],
[
9.69043176,
6.16066058,
12.0267434
],
[
10.88698997,
16.69540318,
18.22564158
],
[
6.17941787,
14.10407767,
9.87040733
],
[
8.61153838,
6.94211448,
14.07633819
],
[
9.24645687,
19.1495896,
10.5507031
],
[
13.64069998,
8.35511093,
14.40277628
],
[
11.51985006,
9.09618061,
15.29543783
],
[
9.14976979,
9.16268401,
14.54865612
],
[
12.48138524,
13.00818641,
18.09244636
],
[
13.83588503,
12.31195629,
5.47844282
],
[
5.57230956,
15.9817381,
11.3312223
],
[
12.03983348,
19.34348745,
10.18674894
],
[
13.67254481,
14.62703602,
15.9270985
],
[
10.56565153,
18.4663161,
16.37985169
],
[
15.55898182,
17.21845387,
11.99739873
],
[
10.08105396,
14.87301228,
12.41277473
],
[
5.85672888,
11.01914729,
16.14835217
],
[
6.13895949,
11.77356067,
13.59186995
],
[
7.93230286,
15.08533579,
11.1618159
],
[
13.35209942,
6.36415162,
9.99683027
],
[
7.65506333,
8.93161074,
16.39462296
],
[
9.87578195,
12.35231999,
17.50398832
],
[
17.95375829,
14.42403007,
6.77355355
],
[
12.09562628,
15.77719373,
6.35330729
],
[
13.97096359,
19.67773887,
8.68862938
],
[
5.78254787,
15.76780612,
14.72414833
],
[
11.25845061,
12.950415,
13.31070788
],
[
11.39977378,
13.66079129,
5.39276138
],
[
19.07650341,
14.63816019,
8.88195286
],
[
9.43351348,
16.31464358,
16.41716604
],
[
6.97276588,
17.05788254,
13.08432954
],
[
13.48388447,
7.83753812,
7.61787176
],
[
9.15970521,
7.78398356,
10.23361743
],
[
13.10045515,
15.60560438,
18.10036021
],
[
9.01297879,
12.91162757,
6.63181838
],
[
17.25200713,
9.61180245,
8.32369488
],
[
14.15559991,
11.26742446,
10.10846832
],
[
7.56946569,
17.59188014,
15.39185615
],
[
8.56866077,
10.4772407,
10.56922574
],
[
7.97307887,
11.32531158,
15.57518332
],
[
11.009301,
10.85240636,
18.95145837
],
[
12.34477767,
9.31843521,
12.58317612
],
[
9.56635305,
9.30136965,
8.4572747
],
[
18.7151563,
9.61076999,
13.73070425
],
[
15.49192536,
7.51093458,
8.93943119
]
] |
[
true,
true,
true
] |
Fe185
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 185
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__182"
] | null |
data/MD/0726/MD_4351863837138472529730726.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.5528927169019715, "binding_energy_Finnis-Sinclair": -3.673111109047651, "binding_energy_GAP_Dragoni": 0.6751367156507513, "binding_energy_our_GAP": -4.017894532924844, "energy_EAM_Mendelev": -657.2851526268647, "energy_Finnis-Sinclair": -679.5255551738154, "energy_GAP_Dragoni": -640120.6476804058, "energy_our_GAP": -1387.2531676459746, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.329, 2.811, 2.664, 2.323, 2.805, 2.888, 2.743, 2.167, 2.939, 2.208, 2.723, 2.573, 2.232, 2.26, 1.819, 2.594, 2.477, 2.33, 2.804, 2.496, 1.825, 2.706, 2.878, 2.539, 2.718, 2.21, 2.602, 2.787, 2.773, 2.848, 2.046, 2.239, 2.262, 2.415, 2.361, 2.307, 2.343, 2.289, 2.495, 2.948, 2.754, 2.77, 2.508, 2.894, 2.498, 2.532, 2.853, 2.774, 2.786, 2.879, 2.11, 2.884, 2.31, 2.773, 2.808, 2.393, 2.659, 2.715, 2.273, 2.884, 2.464, 1.971, 2.505, 2.827, 2.912, 2.13, 2.941, 2.769, 2.466, 2.702, 2.587, 2.563, 2.841, 2.911, 2.269, 2.871, 2.351, 2.838, 2.7, 2.898, 2.869, 2.843, 2.22, 2.581, 2.503, 2.875, 2.798, 2.427, 2.853, 2.551, 2.726, 2.114, 2.257, 2.574, 2.747, 2.73, 2.882, 2.72, 2.527, 2.322, 2.252, 2.766, 2.874, 2.182, 2.629, 2.491, 2.703, 2.716, 2.576, 2.644, 2.661, 2.431, 1.556, 2.373, 2.704, 2.396, 2.122, 2.337, 2.71, 2.451, 2.915, 2.538, 2.803, 2.859, 2.77, 2.798, 2.476, 2.432, 2.769, 2.417, 2.376, 2.456, 2.641, 2.874, 2.597, 2.924, 2.131, 2.744, 2.971, 2.333, 2.81, 2.845, 2.686, 2.823, 2.611, 2.322, 2.381, 2.372, 2.781, 2.706, 2.876, 2.713, 2.537, 2.883, 2.41, 2.277, 2.94, 2.587, 2.686, 2.759, 2.875, 2.577, 2.772, 2.425, 2.859, 2.89, 2.145, 2.878, 2.898, 2.435, 2.544, 2.812, 2.674, 2.832, 2.633, 2.769, 2.246, 2.958, 2.621, 2.478, 2.946, 2.232, 2.608, 2.902, 2.723], "hash": "4351863837138472529730726791407630533874976648434349687143866047336870570331066356116351976296260112647107102083912467849203021906841064876410206894042797", "id": "MD_4351863837138472529730726"}
|
PO_1030014558928494359292746
|
10300145589284943592927467428752081750710108434390900979847782433393926221886165554160002862451805306627125492238209587873853188584183833504835348659890061
| 2025-04-17T18:06:06
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -121.96611
|
[
[
-0.12897849,
-0.0353564,
-0.13381418
],
[
0.38626329,
-0.43824412,
0.13228776
],
[
0.29637136,
0.52071431,
-0.0227393
],
[
-0.98841271,
0.01774046,
0.63914992
],
[
0.1430271,
-0.20419301,
-0.23096459
],
[
0.11199443,
0.14743845,
-0.28816989
],
[
-0.30858916,
0.02645088,
0.19747618
],
[
0.182419,
0.01064884,
-0.01713063
],
[
0.1293533,
-0.51678441,
-0.25132499
],
[
-0.03918744,
-0.00172778,
0.01042408
],
[
-0.30223537,
-0.0172594,
0.20716074
],
[
0.04635831,
0.42493754,
-0.39770151
],
[
-0.09465079,
-0.42760816,
0.1620645
],
[
-0.17375973,
0.43322337,
0.02038347
],
[
0.30366112,
-0.15392886,
0.00906912
],
[
0.08309421,
0.0333438,
0.16368669
],
[
0.27693674,
0.19476376,
-0.05413494
],
[
0.07633482,
-0.01415929,
-0.14572242
]
] |
[
[
-3.4017641256906355e-7,
2.760432965377713e-7,
7.422083609201161e-7
],
[
2.760432965377713e-7,
-0.0000020547802879169,
4.50025147973976e-7
],
[
7.422083609201161e-7,
4.50025147973976e-7,
2.5953793759299314e-7
]
] | false
| null | null | null | null | null | 1.177195
| 0.408209
| null |
CO_9858323608869596227120069
|
9858323608869596227120069338106137205857022318793932611540639502210586545864093035805537007531870562261529669133971989472154033833253138683581338548867402
|
4520404244797301969284872709015410014529334680239489329786538726083218769696964623131203733048518525722137594225095201990243618810747730161608929693983248
|
[
[
15.25690028,
0,
0
],
[
0,
15.325921040000003,
0
],
[
0,
0,
15.222262620000002
]
] |
[
[
8.65830728,
8.16465432,
10.22226262
],
[
6.89502133,
6.6148146,
9.94218338
],
[
6.66130877,
9.22102308,
9.52533575
],
[
5,
7.70047038,
9.3711898
],
[
9.29996509,
6.15171186,
9.24701208
],
[
8.96776834,
9.85615035,
8.65450911
],
[
7.57463453,
5,
8.25297197
],
[
10.25690028,
7.98397207,
8.19632508
],
[
5.47467464,
6.14561704,
7.80501501
],
[
7.56068363,
7.65934973,
7.67840557
],
[
7.09703075,
10.32592104,
7.40112239
],
[
5.24096197,
8.75182553,
7.38816738
],
[
9.37493272,
6.2879881,
6.77373975
],
[
9.13385601,
8.97631482,
6.34375784
],
[
7.16459679,
5.44631402,
6.0339644
],
[
5.639064,
7.16727718,
5.67926532
],
[
6.83240004,
9.15075262,
5.44146143
],
[
8.13264558,
7.28224555,
5
]
] |
[
true,
true,
true
] |
Fe18
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 18
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__15"
] | null |
data/MD/0176/MD_1064107633108602872160176.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -2.9869852550138822, "binding_energy_Finnis-Sinclair": -3.015986183764471, "binding_energy_GAP_Dragoni": 1.4055377094018695, "binding_energy_our_GAP": -3.2794953467046293, "energy_EAM_Mendelev": -53.76573459024988, "energy_Finnis-Sinclair": -54.28775130776048, "energy_GAP_Dragoni": -62268.861745611415, "energy_our_GAP": -121.68479852710394, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.807, 2.88, 2.881, 2.73, 2.831, 2.831, 2.845, 2.835, 2.88, 3.006, 2.845, 2.879, 2.891, 2.89, 2.83, 2.808, 2.83, 2.834], "hash": "10641076331086028721601764318369269225245932568770791333419910159513299053754001172718056509211167794245732942656029938211952171844341220698238667656715592", "id": "MD_1064107633108602872160176"}
|
PO_5175074750997936050486143
|
5175074750997936050486143856833500035712362084194277298447336708181603799294968092229450019814494967503850287053602603258813484962403325196263352279684483
| 2025-04-17T17:45:49
|
DS_5h3810yhu4wj_0
| 1
|
VASP
|
DFT-PBE
| -680.732922
|
[
[
0.10106387,
-0.2046798,
0.34795886
],
[
-0.11176721,
-0.33737542,
-0.03607622
],
[
0.14869898,
0.25294212,
0.10188596
],
[
-0.32321717,
-0.49180352,
-0.21563634
],
[
0.61409487,
-0.67787262,
-0.34185385
],
[
-0.05466746,
0.01521928,
0.07664403
],
[
-0.18902912,
-0.24131912,
-0.04510612
],
[
-0.24302954,
-0.28196822,
0.54379014
],
[
0.22589091,
-0.51937178,
-0.53852125
],
[
0.39643156,
0.47163045,
0.11478928
],
[
0.38809101,
-0.12375317,
-0.28999041
],
[
-0.01020419,
0.53647751,
0.28292929
],
[
-0.0233575,
-0.06826998,
0.38525491
],
[
0.17348711,
0.45226185,
-0.3404616
],
[
-0.33777621,
0.1709838,
0.10602342
],
[
0.16869072,
-0.03269908,
-0.46973723
],
[
-0.02031695,
0.00251238,
0.07912042
],
[
-0.45727083,
-0.05597699,
-0.23830116
],
[
0.24308618,
-0.11026812,
0.33093088
],
[
0.46332375,
-0.15619504,
0.28641257
],
[
-0.52609017,
-0.12365581,
0.57923799
],
[
0.22449109,
-0.34019597,
0.32147027
],
[
-0.43543725,
-0.43328746,
-0.50216456
],
[
-0.34619801,
0.37044857,
0.60916429
],
[
0.0683656,
0.00028121,
-0.08336665
],
[
-0.06882526,
0.1433964,
-0.2788394
],
[
0.45139604,
-0.18926519,
0.39268381
],
[
0.20253641,
-0.05793915,
-0.27736224
],
[
-0.03544487,
0.66359211,
-0.43396334
],
[
0.38091077,
-0.16671167,
0.440128
],
[
-0.02403567,
-0.61533206,
0.25629968
],
[
0.28823033,
-0.73475373,
0.08903395
],
[
0.31800966,
-0.02020706,
0.03983465
],
[
0.01125564,
0.31077748,
-0.01152444
],
[
-0.19145999,
0.07241676,
-0.05031967
],
[
-0.38475418,
0.13407542,
-0.39347298
],
[
0.4430939,
-0.20985007,
0.28239953
],
[
-0.23703724,
0.03091906,
-0.30216109
],
[
-0.01407288,
0.13239883,
0.08422504
],
[
-0.50309448,
-0.4149602,
-0.13506914
],
[
-0.14603988,
-0.41750202,
-0.39424129
],
[
0.10164447,
-0.04187519,
0.08122553
],
[
-0.63843858,
0.1642745,
-0.05020802
],
[
0.17262286,
-0.55040271,
-0.13240087
],
[
0.05453414,
-0.0344216,
-0.08489639
],
[
0.09396721,
-0.95155344,
0.22601362
],
[
0.13398927,
0.32986631,
0.00475712
],
[
0.25359789,
-0.19399994,
0.02685176
],
[
-0.1899885,
0.16163693,
-0.29501131
],
[
-0.06742257,
0.02253153,
0.04230059
],
[
-0.02333286,
0.31142192,
0.5791199
],
[
-0.11215902,
0.65329274,
-0.07190032
],
[
-0.37269495,
0.07649693,
0.10153606
],
[
-0.09810306,
0.04174622,
-0.08170405
],
[
-0.3628462,
-0.43071433,
0.22485352
],
[
-0.36413683,
0.18828173,
-0.39091932
],
[
-0.30450117,
0.36141399,
-0.21090896
],
[
0.67560775,
0.63452172,
0.32191625
],
[
-0.05380694,
-0.29860169,
0.06663515
],
[
0.19475529,
0.05299524,
0.36461836
],
[
0.37841181,
0.07762631,
0.34649632
],
[
0.06047358,
-0.0484172,
0.43856197
],
[
-0.13340777,
-0.03339786,
-0.29027719
],
[
0.91912516,
0.15658617,
-0.28976965
],
[
0.30381668,
-0.19372247,
0.14066661
],
[
0.24969898,
0.43520142,
-0.83772256
],
[
0.52756212,
0.30492921,
-0.48751411
],
[
0.01091481,
0.02637794,
0.39206194
],
[
0.34953492,
-0.06325305,
0.14744735
],
[
-0.49744188,
0.19978538,
-0.28303337
],
[
-0.63701091,
-0.64561527,
-0.37474241
],
[
0.09355398,
-0.04547579,
0.18222075
],
[
0.14343377,
-0.04035015,
-0.1931866
],
[
-0.59164688,
0.29294003,
-0.042671
],
[
-0.05459249,
-0.40002864,
-0.88914204
],
[
-0.47370842,
0.19534622,
-0.36320114
],
[
0.17293382,
-0.17451057,
0.61282272
],
[
-0.10016376,
-0.09922097,
0.07141086
],
[
0.49162899,
0.3192955,
-0.08050814
],
[
-0.37233607,
0.45614272,
0.29467751
],
[
-0.00604278,
-0.38382211,
-0.18679878
],
[
0.24966269,
0.31459166,
-0.14306503
],
[
-0.58880015,
-0.13718658,
0.25905841
],
[
0.68808322,
0.36114558,
0.15782892
],
[
-0.41107478,
0.00649597,
-0.07009178
],
[
-0.00595731,
-0.62498418,
0.04582672
],
[
-0.36273366,
0.14381241,
-0.16869266
],
[
-0.41527056,
0.14944911,
0.04735057
],
[
0.36574943,
0.45285514,
0.32168837
],
[
-0.31491457,
0.26560287,
-0.05317745
],
[
0.07786159,
0.60417916,
-0.14524999
],
[
-0.05768302,
0.94142558,
-0.27475726
],
[
0.21902892,
-0.04583436,
0.62155553
]
] |
[
[
0.0000029644864196290195,
-6.04651143491944e-8,
1.678820253914382e-7
],
[
-6.04651143491944e-8,
0.0000028536724294400117,
-6.523938921867402e-8
],
[
1.678820253914382e-7,
-6.523938921867402e-8,
0.0000028890305725732775
]
] | false
| null | null | null | null | null | 0.98253
| 0.523403
| null |
CO_1224357532962983196534071
|
12243575329629831965340716300984079464446862612477962814496220177282370457582472357657818493618299451264319991398299708613300967385020365666534448529326870
|
1445270709958811392694894019322498180751572937155454917823172733517923324913737835352969092527069533587685221505077262190222819003955714791063130687099046
|
[
[
21.80313041,
0,
0
],
[
0,
20.762095170000002,
0
],
[
0,
0,
22.148907279999996
]
] |
[
[
13.08041811,
14.32085073,
12.7280184
],
[
13.7889418,
14.23389285,
9.89359772
],
[
8.81038487,
7.45190898,
8.45027503
],
[
8.21369075,
9.06376863,
10.24850339
],
[
6.49350921,
14.32807282,
12.61359028
],
[
9.20276338,
10.94135404,
13.81778318
],
[
14.97737136,
12.91265332,
11.84086607
],
[
10.8515582,
9.06278991,
14.66144724
],
[
13.36743539,
8.58567634,
7.53378847
],
[
13.19091354,
11.97300054,
13.29461248
],
[
6.47516885,
11.94997372,
13.66216894
],
[
12.59021941,
6.1756499,
7.25627794
],
[
13.2927056,
12.25310592,
5.86421093
],
[
9.99601447,
6.69952553,
14.68905917
],
[
15.02109645,
6.83481051,
8.25083387
],
[
10.02681292,
10.46966104,
16.57091826
],
[
11.10850395,
10.78743093,
5
],
[
16.41425806,
10.7888413,
11.01136934
],
[
9.11953277,
11.39955376,
6.88589151
],
[
7.41445164,
14.18314447,
10.18605743
],
[
15.78989489,
11.28314214,
5.94870746
],
[
11.01794356,
13.03801132,
6.59185503
],
[
11.12827656,
8.09521046,
8.07918205
],
[
14.32937076,
7.29551414,
5.70266012
],
[
10.63680151,
8.15714939,
10.64986086
],
[
6.87303391,
9.43680722,
13.97265166
],
[
5.90271828,
12.31802878,
11.09521093
],
[
7.80352066,
11.33603358,
15.72714789
],
[
12.73435271,
12.48023659,
8.34974978
],
[
11.53111577,
10.1736137,
12.43938315
],
[
13.15952335,
14.57422926,
7.14515245
],
[
12.85025685,
7.37749306,
9.48946278
],
[
8.58172301,
8.72463185,
15.37204642
],
[
12.42543266,
5.94516573,
11.4109549
],
[
11.6754549,
10.44652542,
7.15957626
],
[
12.52290792,
7.26748385,
15.35921556
],
[
5.89352303,
10.03059214,
9.92983422
],
[
9.76849532,
9.82616896,
8.74750761
],
[
10.71754656,
12.83703154,
12.93294519
],
[
16.4365934,
13.20835517,
9.82903166
],
[
12.50494039,
13.54957855,
15.11172256
],
[
7.99756046,
11.64910937,
9.5013625
],
[
14.04008225,
6.85116274,
13.27321021
],
[
8.95398378,
15.02960492,
12.20353671
],
[
12.21677626,
12.47091254,
10.91603092
],
[
9.38676545,
15.76209517,
9.75752989
],
[
10.74403541,
5.92046735,
9.38063767
],
[
10.09336589,
12.85183076,
15.62670392
],
[
10.55436823,
11.97181669,
8.8798996
],
[
16.80313041,
8.41392377,
9.66383049
],
[
11.63858232,
11.21158081,
14.79403237
],
[
13.43016954,
5,
9.32255481
],
[
16.51388398,
10.9105269,
8.50231633
],
[
13.45746357,
9.37343757,
13.97295289
],
[
15.11995947,
13.08252878,
7.68245083
],
[
14.04383805,
11.42003764,
15.61543722
],
[
14.92363297,
6.71902965,
10.76025168
],
[
6.40143742,
7.61132886,
9.25460662
],
[
11.36232182,
14.41939594,
8.88018687
],
[
10.03400403,
6.00330874,
12.21480674
],
[
9.52731955,
8.9682005,
6.3407367
],
[
13.69665787,
9.81627416,
5.37614802
],
[
8.38467613,
13.56400634,
14.22731005
],
[
5,
10.25038175,
12.36198667
],
[
13.15371544,
8.41521767,
11.51996075
],
[
10.53771696,
7.94227956,
16.897305
],
[
14.15151957,
10.72643999,
7.66587946
],
[
11.7999185,
8.17739015,
5.61272803
],
[
13.93958878,
10.5608656,
11.65235252
],
[
9.88352972,
10.8603227,
11.09003119
],
[
14.97166831,
13.43432587,
14.3314912
],
[
14.68343681,
9.19280568,
9.6230765
],
[
12.24665527,
10.08277434,
9.66418244
],
[
15.55415443,
10.98499098,
13.52827747
],
[
12.03122792,
12.01997084,
17.14890728
],
[
12.52101671,
9.55954359,
16.51550967
],
[
7.42990788,
9.6062664,
7.85956036
],
[
9.17525939,
8.62616512,
12.67312455
],
[
6.44505917,
8.17955252,
11.78087133
],
[
8.25252212,
12.62287945,
12.02089394
],
[
10.73517134,
14.98084867,
14.00245124
],
[
7.76622706,
6.87481761,
13.50228971
],
[
7.46549844,
10.47408876,
11.88830793
],
[
14.45633344,
11.76251961,
9.76003028
],
[
11.37087825,
15.03338155,
11.32792839
],
[
11.60730551,
7.64931955,
13.02783155
],
[
15.57273418,
8.70987581,
12.1709838
],
[
15.81193044,
8.93463359,
7.10853078
],
[
10.15310036,
6.36587513,
6.63867494
],
[
8.32446569,
6.71583955,
10.81471518
],
[
9.79729747,
13.38744901,
10.51528543
],
[
11.98633702,
5.2835579,
13.82857014
],
[
8.9439781,
13.7400932,
8.11462828
]
] |
[
true,
true,
true
] |
Fe93
|
Fe
|
A
|
[
"Fe"
] |
[
1
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 93
| 1
| 3
|
[
1,
1,
1
] |
[
"convex_hull__90"
] | null |
data/MD/9010/MD_1256387280388494510979010.json
| null | null | null |
{"binding_energy_EAM_Mendelev": -3.477427405894166, "binding_energy_Finnis-Sinclair": -3.654101965443614, "binding_energy_GAP_Dragoni": 0.8700306548503249, "binding_energy_our_GAP": -3.8104346539330836, "energy_EAM_Mendelev": -323.4007487481574, "energy_Finnis-Sinclair": -339.8314827862561, "energy_GAP_Dragoni": -321772.25450839894, "energy_our_GAP": -678.0821479622832, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.813, 2.986, 2.698, 2.367, 2.976, 2.75, 2.698, 2.374, 2.397, 2.367, 2.836, 2.845, 2.917, 2.812, 2.917, 2.836, 2.976, 2.897, 2.869, 2.881, 2.997, 2.897, 2.384, 2.997, 2.745, 2.786, 2.877, 2.917, 2.384, 2.496, 2.997, 2.384, 2.786, 2.698, 2.597, 2.881, 2.881, 2.343, 2.703, 2.997, 2.811, 2.842, 2.905, 2.812, 2.745, 2.97, 2.986, 2.786, 2.343, 2.976, 2.374, 2.997, 2.917, 2.842, 2.845, 2.881, 2.897, 2.97, 2.698, 2.813, 2.897, 2.899, 2.786, 2.976, 2.343, 2.976, 2.397, 2.917, 2.343, 2.496, 2.97, 2.597, 2.741, 2.905, 2.976, 2.877, 2.905, 2.703, 2.812, 2.374, 2.883, 2.883, 2.374, 2.384, 2.813, 2.367, 2.869, 2.899, 2.997, 2.813, 2.367, 2.97, 2.905], "hash": "12563872803884945109790100397191589163540409600969254364986623287667781402880079818941944732152739993554623277936220250487028778491853035686827142761918914", "id": "MD_1256387280388494510979010"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Jana, R., and Caro, M. A. Fe nanoparticles PRB 2023. ColabFit, 2023. https://doi.org/10.60732/20ba88af
Cite this dataset
Jana, R., and Caro, M. A. Fe nanoparticles PRB 2023. ColabFit, 2023. https://doi.org/10.60732/20ba88afThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5h3810yhu4wj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Fe nanoparticles PRB 2023
Description
This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A wide range of cell parameters, as well as rattled structures, bcc-fcc and bcc-hcp transitional structures, surface slabs cleaved from relaxed bulk structures, nanoparticles and liquid configurations are included. The energy, forces and virials for the atomic structures were computed at the DFT level of theory using VASP with the PBE functional and standard PAW pseudopotentials for Fe (with 8 valence electrons, 4s^23d^6). The kinetic energy cutoff for plane waves was set to 400 eV and the energy threshold for convergence was 10-7 eV. All the DFT calculations were carried out with spin polarization.
Dataset authors
Richard Jana, Miguel A. Caro
Publication
https://doi.org/10.1103/PhysRevB.107.245421
Original data link
https://doi.org/10.5281/zenodo.7632315
License
CC-BY-4.0
Number of unique molecular configurations
198
Number of atoms
20097
Elements included
Fe
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 14